ID: ALA4783948

Max Phase: Preclinical

Molecular Formula: C19H17N5S

Molecular Weight: 347.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1

Standard InChI:  InChI=1S/C19H17N5S/c1-13-7-9-14(10-8-13)11-20-23-19-22-16(12-25-19)18-21-15-5-3-4-6-17(15)24(18)2/h3-12H,1-2H3,(H,22,23)/b20-11-

Standard InChI Key:  OIMPDQTXURIJRK-JAIQZWGSSA-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: 347.45

Molecular Weight (Monoisotopic): 347.1205

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 55.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 5.69

CX LogP: 5.58

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -1.91

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