ID: ALA5186191

Max Phase: Preclinical

Molecular Formula: C11H12N2O3S

Molecular Weight: 252.29

Representations

Canonical SMILES:  CC(=O)c1ccc(NC(=O)CSC(N)=O)cc1

Standard InChI:  InChI=1S/C11H12N2O3S/c1-7(14)8-2-4-9(5-3-8)13-10(15)6-17-11(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,13,15)

Standard InChI Key:  AEDGZRSPXUHWAW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 252.29

Molecular Weight (Monoisotopic): 252.0569

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa:

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.46

References

1. Alhayek A, Abdelsamie AS, Schönauer E, Camberlein V, Hutterer E, Posselt G, Serwanja J, Blöchl C, Huber CG, Haupenthal J, Brandstetter H, Wessler S, Hirsch AKH..  (2022)  Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases.,  65  (19.0): [PMID:36154055] [10.1021/acs.jmedchem.2c00785]

2. Yahiaoui S, Voos K, Haupenthal J, Wichelhaus TA, Frank D, Weizel L, Rotter M, Brunst S, Kramer JS, Proschak E, Ducho C, Hirsch AKH..  (2021)  N-Aryl mercaptoacetamides as potential multi-target inhibitors of metallo-β-lactamases (MBLs) and the virulence factor LasB from Pseudomonas aeruginosa.,  12  (10.0): [PMID:34778771] [10.1039/D1MD00187F]

Source

Source(1):

• Scientific Literature