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Norverapamil

AlkaPlorer ID: AK115156

Synonym: None

IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile

Structure

SMILES: COC1=CC=C(CCNCCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

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InChI: InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

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InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N

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Reference

PubChem CID: 104972

CAS: 67018-85-3

NPASS: NPC323204

COCONUT: CNP0189199

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 440.5840000000002

TPSA？: 72.74000000000001

MolLogP？: 4.750880000000005

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 3A4 Ki 2110.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Ki 5890.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Ki 10300.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Kinact 0.21 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Kinact 0.3 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A4 Kinact 1.12 min-1 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A5 Ki 4530.0 nM 10.2174/138920005774330639
Homo sapiens Cytochrome P450 3A5 Kinact 0.07 min-1 10.2174/138920005774330639
Homo sapiens P-glycoprotein 1 Activity nan None None
Homo sapiens P-glycoprotein 1 IC50 300.0 nM None
Homo sapiens P-glycoprotein 1 IC50 900.0 nM 10.1021/tx010125x
Homo sapiens P-glycoprotein 1 IC50 4240.0 nM 10.1021/jm020941h
Mycobacterium tuberculosis Mycobacterium tuberculosis FC 2.0 None 10.1016/j.bmcl.2014.05.022
Mycobacterium tuberculosis Mycobacterium tuberculosis FICI 0.56 None 10.1016/j.bmcl.2014.05.022
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC99 0.0042 uM 10.1016/j.bmcl.2014.05.022
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC99 500.0 uM 10.1016/j.bmcl.2014.05.022
None No relevant target pKa 9.87 None 10.1021/jm020941h

Metabolism Information