ID: ALA317189

Max Phase: Preclinical

Molecular Formula: C6H14N2O2S

Molecular Weight: 178.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H](CS)CCCC(=O)NO

Standard InChI:  InChI=1S/C6H14N2O2S/c7-5(4-11)2-1-3-6(9)8-10/h5,10-11H,1-4,7H2,(H,8,9)/t5-/m0/s1

Standard InChI Key:  LWWKONXAIGCIEZ-YFKPBYRVSA-N

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

Properties

Molecular Weight: 178.26

Molecular Weight (Monoisotopic): 178.0776

AlogP: -0.08

#Rotatable Bonds: 5

Polar Surface Area: 75.35

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa: 10.40

CX LogP: -1.30

CX LogD: -2.39

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.27

Np Likeness Score: 0.54

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. 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