ID: ALA5178166

Max Phase: Preclinical

Molecular Formula: C28H25FN6O3

Molecular Weight: 512.55

Representations

Canonical SMILES:  O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1cn2ccccc2n1

Standard InChI:  InChI=1S/C28H25FN6O3/c29-18-12-17-14-35(28(38)32-7-3-1-4-8-32)11-10-34-15-20(19(13-18)25(17)34)23-24(27(37)31-26(23)36)21-16-33-9-5-2-6-22(33)30-21/h2,5-6,9,12-13,15-16H,1,3-4,7-8,10-11,14H2,(H,31,36,37)

Standard InChI Key:  QGFZDGFJYXGLAW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 512.55

Molecular Weight (Monoisotopic): 512.1972

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 91.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.80

CX Basic pKa: 5.15

CX LogP: 2.30

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.32

References

1. Xie Z, Yang X, Duan Y, Han J, Liao C..  (2021)  Small-Molecule Kinase Inhibitors for the Treatment of Nononcologic Diseases.,  64  (3.0): [PMID:33481605] [10.1021/acs.jmedchem.0c01511]

Source

Source(1):

• Scientific Literature