ID: ALA4778989

Max Phase: Preclinical

Molecular Formula: C20H17N3O5S2

Molecular Weight: 443.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4cc(OC)c(O)c(OC)c4)S3)sc2c1

Standard InChI:  InChI=1S/C20H17N3O5S2/c1-26-11-4-5-12-15(9-11)29-19(21-12)23-20-22-18(25)16(30-20)8-10-6-13(27-2)17(24)14(7-10)28-3/h4-9,24H,1-3H3,(H,21,22,23,25)/b16-8-

Standard InChI Key:  FCVDVNBJXZSFKT-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: 443.51

Molecular Weight (Monoisotopic): 443.0610

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 102.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.25

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