ID: ALA4633389

Max Phase: Preclinical

Molecular Formula: C10H7F2NO2S

Molecular Weight: 243.23

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC(S)C(=O)N1c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C10H7F2NO2S/c11-6-2-1-5(3-7(6)12)13-9(14)4-8(16)10(13)15/h1-3,8,16H,4H2

Standard InChI Key:  ZRRHFNYFYYQRPE-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: 243.23

Molecular Weight (Monoisotopic): 243.0166

AlogP: 1.53

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -1.64

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]

Source

Source(1):

• Scientific Literature