ID: ALA4762332

Max Phase: Preclinical

Molecular Formula: C19H15FN4O

Molecular Weight: 334.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C19H15FN4O/c1-25-17-8-4-14(5-9-17)11-22-19-18(10-21)23-13-24(19)12-15-2-6-16(20)7-3-15/h2-9,11,13H,12H2,1H3/b22-11+

Standard InChI Key:  NIVYVMZSISJZRY-SSDVNMTOSA-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: 334.35

Molecular Weight (Monoisotopic): 334.1230

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 63.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.55

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