ID: ALA4636059

Max Phase: Preclinical

Molecular Formula: C12H11NO3S

Molecular Weight: 249.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1

Standard InChI:  InChI=1S/C12H11NO3S/c1-7(14)8-2-4-9(5-3-8)13-11(15)6-10(17)12(13)16/h2-5,10,17H,6H2,1H3

Standard InChI Key:  CLSKRTVTNIYCQV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 249.29

Molecular Weight (Monoisotopic): 249.0460

AlogP: 1.45

#Rotatable Bonds: 2

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 0.77

CX LogD: 0.77

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.49

Np Likeness Score: -0.81

References

1. Konstantinović J, Yahiaoui S, Alhayek A, Haupenthal J, Schönauer E, Andreas A, Kany AM, Müller R, Koehnke J, Berger FK, Bischoff M, Hartmann RW, Brandstetter H, Hirsch AKH..  (2020)  N-Aryl-3-mercaptosuccinimides as Antivirulence Agents Targeting Pseudomonas aeruginosa Elastase and Clostridium Collagenases.,  63  (15): [PMID:32470298] [10.1021/acs.jmedchem.0c00584]

2. 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]

Source

Source(1):

• Scientific Literature