1-Mercaptomethyl-3-methylsulfanyl-propyl-ammonium

ID: ALA1159812

Chembl Id: CHEMBL1159812

PubChem CID: 19366756

Max Phase: Preclinical

Molecular Formula: C5H13NS2

Molecular Weight: 151.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCCC(N)CS

Standard InChI:  InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3

Standard InChI Key:  NSPBTQHSHXESOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1159812

   (S)-2-Amino-4-methylsulfanyl-butane-1-thiol

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: 151.30

Molecular Weight (Monoisotopic): 151.0489

AlogP: 1.00

#Rotatable Bonds: 4

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 10.55

CX LogP: 0.67

CX LogD: -1.20

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.59

Np Likeness Score: -0.46

References

1. Fournié-Zaluski MC, Coric P, Turcaud S, Bruetschy L, Lucas E, Noble F, Roques BP..  (1992)  Potent and systemically active aminopeptidase N inhibitors designed from active-site investigation.,  35  (7): [PMID:1348542] [10.1021/jm00085a013]

2. Amin SA, Adhikari N, Jha T..  (2018)  Design of Aminopeptidase N Inhibitors as Anti-cancer Agents.,  61  (15): [PMID:29630364] [10.1021/acs.jmedchem.7b00782]

Source

Source(1):

• Scientific Literature