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Amorolfine

AlkaPlorer ID: AK087109

Synonym: None

IUPAC Name: (2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine

Structure

SMILES: CCC(C)(C)C1=CC=C(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)C=C1

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InChI: InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+

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InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N

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Reference

Marine natural products

PubChem CID: 54260

CAS: 67467-83-8

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 317.517

TPSA？: 12.47

MolLogP？: 4.662000000000004

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger IC50 0.125 ug.mL-1 10.1021/acsmedchemlett.5b00245
Aspergillus niger Aspergillus niger MFC 256.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Aspergillus niger Aspergillus niger MIC 0.5 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 0.44 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 5.71 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 6.13 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 8.26 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 11.11 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 11.56 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 12.03 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 12.26 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 15.28 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 15.81 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 17.08 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 22.04 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 30.16 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity 32.13 % 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans Activity nan None 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans IC50 0.028 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans IC50 0.1 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans MFC 8.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans MFC 32.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans MIC 0.25 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans MIC 1.0 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida albicans Candida albicans MIC 201600.0 nM 10.1016/j.ejmech.2011.10.053
Candida tropicalis Candida tropicalis IC50 0.173 ug.mL-1 10.1021/acsmedchemlett.5b00245
Candida tropicalis Candida tropicalis MFC 256.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Candida tropicalis Candida tropicalis MIC 0.5 ug.mL-1 10.1021/acsmedchemlett.5b00245
Colletotrichum graminicola Colletotrichum graminicola ED50 0.023 ug ml-1 10.1128/aac.00654-07
Colletotrichum graminicola Colletotrichum graminicola ED50 0.03 ug ml-1 10.1128/aac.00654-07
Colletotrichum graminicola Colletotrichum graminicola ED90 0.347 ug ml-1 10.1128/aac.00654-07
Colletotrichum graminicola Colletotrichum graminicola ED90 0.36 ug ml-1 10.1128/aac.00654-07
Cryptococcus neoformans Cryptococcus neoformans IC50 0.031 ug.mL-1 10.1021/acsmedchemlett.5b00245
Cryptococcus neoformans Cryptococcus neoformans MFC 64.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Cryptococcus neoformans Cryptococcus neoformans MIC 0.125 ug.mL-1 10.1021/acsmedchemlett.5b00245
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 12061.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 21961.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 13335.9 nM None
Homo sapiens HERG AC50 10999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -1.29 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -1.12 % 10.6019/CHEMBL4808148
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10766.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 50118.7 nM None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Mus musculus Nuclear receptor ROR-gamma Potency 31622.8 nM None
Nakaseomyces glabratus Nakaseomyces glabratus IC50 0.038 ug.mL-1 10.1021/acsmedchemlett.5b00245
Nakaseomyces glabratus Nakaseomyces glabratus MFC 32.0 ug ml-1 10.1021/acsmedchemlett.5b00245
Nakaseomyces glabratus Nakaseomyces glabratus MIC 0.125 ug.mL-1 10.1021/acsmedchemlett.5b00245
Plasmodium falciparum Plasmodium falciparum Potency 9528.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 19011.5 nM None
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 10.93 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.3007 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.03 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 2.96 % 10.21203/rs.3.rs-23951/v1
None ADMET Activity nan None 10.1021/acsmedchemlett.5b00245
None NON-PROTEIN TARGET Potency 29.8 nM None
None NON-PROTEIN TARGET Potency 13324.4 nM None
None Unchecked Ac50 12.59 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 12589.3 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked Potency 5623.4 nM None
None Unchecked Potency 25118.9 nM None

Metabolism Information