N-(3-(4-(2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-7-yl)piperazin-1-yl)-3-oxopropyl)pentanamide

ID: ALA5287860

Chembl Id: CHEMBL5287860

Max Phase: Preclinical

Molecular Formula: C28H32FN7O3

Molecular Weight: 533.61

Names and Identifiers

Canonical SMILES:  CCCCC(=O)NCCC(=O)N1CCN(c2ccc3nc(-c4cc(F)c5nc(C)cn5c4)cc(=O)n3c2)CC1

Standard InChI:  InChI=1S/C28H32FN7O3/c1-3-4-5-25(37)30-9-8-26(38)34-12-10-33(11-13-34)21-6-7-24-32-23(15-27(39)36(24)18-21)20-14-22(29)28-31-19(2)16-35(28)17-20/h6-7,14-18H,3-5,8-13H2,1-2H3,(H,30,37)

Standard InChI Key:  MPRWZXZMPNMIKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287860

   ---

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

Calculated Properties

Molecular Weight: 533.61

Molecular Weight (Monoisotopic): 533.2551

AlogP: 2.80

#Rotatable Bonds: 8

Polar Surface Area: 104.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.50

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.85

References

1. Palacios DS..  (2022)  Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities.,  65  (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491]

Source

Source(1):

• Scientific Literature