ID: ALA4747675

Max Phase: Preclinical

Molecular Formula: C19H16FN5O2

Molecular Weight: 365.37

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1

Standard InChI:  InChI=1S/C19H16FN5O2/c1-27-14-8-2-11(3-9-14)18-23-15(17(21)26)16-19(24-18)25(10-22-16)13-6-4-12(20)5-7-13/h2-10,18,24H,1H3,(H2,21,26)

Standard InChI Key:  YHKRKSLKYWQDAY-UHFFFAOYSA-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: 365.37

Molecular Weight (Monoisotopic): 365.1288

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 94.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.54

CX Basic pKa: 5.58

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -1.05

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