ID: ALA4749023

Max Phase: Preclinical

Molecular Formula: C19H15N3O4S2

Molecular Weight: 413.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccc(O)c(OC)c4)S3)sc2c1

Standard InChI:  InChI=1S/C19H15N3O4S2/c1-25-11-4-5-12-15(9-11)27-18(20-12)22-19-21-17(24)16(28-19)8-10-3-6-13(23)14(7-10)26-2/h3-9,23H,1-2H3,(H,20,21,22,24)/b16-8-

Standard InChI Key:  CZWCLILLKFAGBE-PXNMLYILSA-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: 413.48

Molecular Weight (Monoisotopic): 413.0504

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 93.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.30

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