ID: ALA4783551

Max Phase: Preclinical

Molecular Formula: C19H15FN4O2

Molecular Weight: 350.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)cc1O

Standard InChI:  InChI=1S/C19H15FN4O2/c1-26-18-7-4-14(8-17(18)25)10-22-19-16(9-21)23-12-24(19)11-13-2-5-15(20)6-3-13/h2-8,10,12,25H,11H2,1H3/b22-10+

Standard InChI Key:  FIUQPTRSHIHDAU-LSHDLFTRSA-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: 350.35

Molecular Weight (Monoisotopic): 350.1179

AlogP: 3.41

#Rotatable Bonds: 5

Polar Surface Area: 83.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.37

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.12

References

1. Kalra, Sourav, Joshi, Gaurav, Kumar, Manvendra, Arora, Sahil, Kaur, Harsimrat, Singh, Sandeep, Munshi, Anjana, Kumar, Raj.  (2020)  Anticancer potential of some imidazole and fused imidazole derivatives: exploring the mechanism via epidermal growth factor receptor (EGFR) inhibition,  11  (8): [PMID:33479688] [10.1039/d0md00146e]

Source

Source(1):

• Scientific Literature