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)but-3-en-1-yl)pentanamide

ID: ALA5287424

Chembl Id: CHEMBL5287424

Max Phase: Preclinical

Molecular Formula: C29H34FN7O2

Molecular Weight: 531.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H34FN7O2/c1-4-5-6-27(38)31-10-9-21(3)34-11-13-35(14-12-34)23-7-8-26-33-25(16-28(39)37(26)19-23)22-15-24(30)29-32-20(2)17-36(29)18-22/h7-8,15-19H,3-6,9-14H2,1-2H3,(H,31,38)

Standard InChI Key:  YGWAOCDFZRLUHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287424

   ---

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: 531.64

Molecular Weight (Monoisotopic): 531.2758

AlogP: 3.79

#Rotatable Bonds: 9

Polar Surface Area: 87.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.33

CX LogP: 1.41

CX LogD: 1.15

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.61

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