ID: ALA4753631

Max Phase: Preclinical

Molecular Formula: C18H14N6O2S

Molecular Weight: 378.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(-c2csc(N/N=C\c3ccc([N+](=O)[O-])cc3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C18H14N6O2S/c1-23-16-5-3-2-4-14(16)20-17(23)15-11-27-18(21-15)22-19-10-12-6-8-13(9-7-12)24(25)26/h2-11H,1H3,(H,21,22)/b19-10-

Standard InChI Key:  KWTLAXCJVSMSCW-GRSHGNNSSA-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: 378.42

Molecular Weight (Monoisotopic): 378.0899

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 98.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.21

CX Basic pKa: 4.83

CX LogP: 5.00

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.32

Np Likeness Score: -2.04

References

1. Srour AM,Ahmed NS,Abd El-Karim SS,Anwar MM,El-Hallouty SM.  (2020)  Design, synthesis, biological evaluation, QSAR analysis and molecular modelling of new thiazol-benzimidazoles as EGFR inhibitors.,  28  (18): [PMID:32828424] [10.1016/j.bmc.2020.115657]

Source

Source(1):

• Scientific Literature