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3-Aminopropanoic acid; Nitrile

AlkaPlorer ID: AK287337

Synonym: 3-Aminopropanenitrile, 3-Cyanopropylamine, β-Aminopropionitrile

IUPAC Name: 3-aminopropanenitrile

Structure

SMILES: N#CCCN

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InChI: InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

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InChIKey: AGSPXMVUFBBBMO-UHFFFAOYSA-N

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Reference

PubChem CID: 1647

CAS: 151-18-8

Properties Information

Molecule Weight: 70.095

TPSA？: 49.81

MolLogP？: -0.14122

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Protein-lysine 6-oxidase IC50 1995.26 nM 10.1021/acs.jmedchem.9b01283
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 23099.9 nM None
Homo sapiens Cerebroside-sulfatase Potency 756.9 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens HEK293 Potency 1457.5 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 751.9 nM None
Homo sapiens Lysyl oxidase IC50 550.0 nM 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase IC50 550.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase IC50 100000.0 nM 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase Inhibition 40.0 % 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase Inhibition nan % None
Homo sapiens Lysyl oxidase homolog 2 IC50 66.0 nM 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 IC50 66.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 IC50 73.0 nM 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase homolog 2 IC50 83.0 nM 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 IC50 83.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 IC50 240.0 nM 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 IC50 243.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 IC50 372.0 nM 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 2 IC50 396.0 nM 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 IC50 398.11 nM 10.1021/acs.jmedchem.9b01283
Homo sapiens Lysyl oxidase homolog 2 IC50 400.0 nM 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 IC50 665.0 nM 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 2 IC50 4260.0 nM 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 2 Inhibition 40.0 % 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase homolog 2 Inhibition 88.0 % 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 Inhibition 98.0 % 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 Inhibition nan % 10.1021/acs.jmedchem.7b00345
Homo sapiens Lysyl oxidase homolog 2 Inhibition nan % 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 2 Inhibition nan % 10.1021/acs.jmedchem.9b01283
Homo sapiens Lysyl oxidase homolog 2 Inhibition nan % 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 Ratio IC50 6.0 None 10.1021/acsmedchemlett.7b00014
Homo sapiens Lysyl oxidase homolog 2 Ratio IC50 7.0 None 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 3 IC50 170.0 nM 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase homolog 3 IC50 310.0 nM 10.1021/acs.jmedchem.9b01112
Homo sapiens Lysyl oxidase homolog 3 Inhibition 40.0 % 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase homolog 4 IC50 100000.0 nM 10.1016/j.bmcl.2018.07.001
Homo sapiens Lysyl oxidase homolog 4 Inhibition 40.0 % 10.1016/j.bmcl.2018.07.001
Mus musculus Lysyl oxidase homolog 2 IC50 128.0 nM 10.1021/acsmedchemlett.7b00014
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.9b01283
Mus musculus Mus musculus Inhibition nan % 10.1021/acs.jmedchem.9b01283
Rattus norvegicus Lysyl oxidase homolog 2 IC50 127.0 nM 10.1021/acsmedchemlett.7b00014
None Unchecked IC50 3140.0 nM 10.1021/acs.jmedchem.9b01112
None Unchecked Ratio IC50 6.0 None 10.1021/acsmedchemlett.7b00014

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015616 N#CCCN.N[C@@H](CCC(=O)O)C(=O)O>>N#CCCNC(=O)CC[C@H](N)C(=O)O R03971
AKRT015617 N#CCCN>>NCCC(=O)O enzymemap_79467
AKRT015618 N#CCCN>>NCCC(N)=O enzymemap_84484
AKRT015636 N#CC[C@H](N)C(=O)O>>N#CCCN R06614
AKRT017840 NCCC(=O)O>>N#CCCN MNXR134238