ID: ALA91545

Max Phase: Preclinical

Molecular Formula: C10H12O2S

Molecular Weight: 196.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](CS)Cc1ccccc1

Standard InChI:  InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m0/s1

Standard InChI Key:  ZUEBVBPVXLQMQR-VIFPVBQESA-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: 196.27

Molecular Weight (Monoisotopic): 196.0558

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.63

CX Basic pKa:

CX LogP: 2.57

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: 0.11

References

1. Kim DH, Kim YJ.  (1993)  Synthesis and inhibitory activity of optically active 2-benzyl-3-mercaptopropanoic acid against carboxypeptidase A,  3  (12): [10.1016/S0960-894X(01)80741-1]

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