ID: ALA4749213

Max Phase: Preclinical

Molecular Formula: C18H12N4O4S2

Molecular Weight: 412.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])S3)sc2c1

Standard InChI:  InChI=1S/C18H12N4O4S2/c1-26-11-6-7-12-14(9-11)27-17(19-12)21-18-20-16(23)15(28-18)8-10-4-2-3-5-13(10)22(24)25/h2-9H,1H3,(H,19,20,21,23)/b15-8-

Standard InChI Key:  CSMVZXFIXCUCBN-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: 412.45

Molecular Weight (Monoisotopic): 412.0300

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 106.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.62

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

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