ID: ALA4742001

Max Phase: Preclinical

Molecular Formula: C18H12ClN3O2S2

Molecular Weight: 401.90

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4cccc(Cl)c4)S3)sc2c1

Standard InChI:  InChI=1S/C18H12ClN3O2S2/c1-24-12-5-6-13-14(9-12)25-17(20-13)22-18-21-16(23)15(26-18)8-10-3-2-4-11(19)7-10/h2-9H,1H3,(H,20,21,22,23)/b15-8-

Standard InChI Key:  KQUFPISDWUKMDO-NVNXTCNLSA-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: 401.90

Molecular Weight (Monoisotopic): 401.0059

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 63.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.77

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -2.07

References

1. Cascioferro S,Parrino B,Carbone D,Schillaci D,Giovannetti E,Cirrincione G,Diana P.  (2020)  Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance.,  63  (15): [PMID:32208685] [10.1021/acs.jmedchem.9b01245]

Source

Source(1):

• Scientific Literature