6-Amino-7-mercapto-heptanoic acid

ID: ALA100140

Chembl Id: CHEMBL100140

PubChem CID: 44331641

Max Phase: Preclinical

Molecular Formula: C7H15NO2S

Molecular Weight: 177.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(CS)CCCCC(=O)O

Standard InChI:  InChI=1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)

Standard InChI Key:  BNHMPHAWYKRSIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA100140

   6-Amino-7-mercapto-heptanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 177.27

Molecular Weight (Monoisotopic): 177.0823

AlogP: 0.89

#Rotatable Bonds: 6

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.63

CX Basic pKa: 10.57

CX LogP: -1.53

CX LogD: -1.53

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.42

Np Likeness Score: 0.95

References

1. Chauvel EN, Llorens-Cortès C, Coric P, Wilk S, Roques BP, Fournié-Zaluski MC..  (1994)  Differential inhibition of aminopeptidase A and aminopeptidase N by new beta-amino thiols.,  37  (18): [PMID:7915326] [10.1021/jm00044a016]

2. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC..  (1998)  Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain.,  41  (18): [PMID:9719598] [10.1021/jm981015z]

Source

Source(1):

• Scientific Literature