ID: ALA4795888

Max Phase: Preclinical

Molecular Formula: C21H20FN5O

Molecular Weight: 377.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1

Standard InChI:  InChI=1S/C21H20FN5O/c1-12(2)13-3-5-14(6-4-13)20-25-17(19(23)28)18-21(26-20)27(11-24-18)16-9-7-15(22)8-10-16/h3-12,20,26H,1-2H3,(H2,23,28)

Standard InChI Key:  VNCGEODESYNCIN-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: 377.42

Molecular Weight (Monoisotopic): 377.1652

AlogP: 3.53

#Rotatable Bonds: 4

Polar Surface Area: 85.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.54

CX Basic pKa: 5.58

CX LogP: 3.90

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.06

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