ID: ALA4751683

Max Phase: Preclinical

Molecular Formula: C18H13N3O3S2

Molecular Weight: 383.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccc(O)cc4)S3)sc2c1

Standard InChI:  InChI=1S/C18H13N3O3S2/c1-24-12-6-7-13-14(9-12)25-17(19-13)21-18-20-16(23)15(26-18)8-10-2-4-11(22)5-3-10/h2-9,22H,1H3,(H,19,20,21,23)/b15-8-

Standard InChI Key:  UBGHQXPTPWKQPM-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: 383.45

Molecular Weight (Monoisotopic): 383.0398

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 83.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.49

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