ID: ALA4752843

Max Phase: Preclinical

Molecular Formula: C18H14FN5S

Molecular Weight: 351.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(-c2csc(N/N=C\c3ccc(F)cc3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C18H14FN5S/c1-24-16-5-3-2-4-14(16)21-17(24)15-11-25-18(22-15)23-20-10-12-6-8-13(19)9-7-12/h2-11H,1H3,(H,22,23)/b20-10-

Standard InChI Key:  ASWDOIVFAHYTSP-JMIUGGIZSA-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: 351.41

Molecular Weight (Monoisotopic): 351.0954

AlogP: 4.28

#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: 11.62

CX Basic pKa: 5.20

CX LogP: 5.21

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -2.11

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