3-amino-9-bromo-2-(4-methoxybenzoyl)-4-phenyl-chromeno[4,3-b]pyridin-5-one

ID: ALA5286270

Chembl Id: CHEMBL5286270

Max Phase: Preclinical

Molecular Formula: C26H17BrN2O4

Molecular Weight: 501.34

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)c2nc3c(c(-c4ccccc4)c2N)c(=O)oc2ccc(Br)cc23)cc1

Standard InChI:  InChI=1S/C26H17BrN2O4/c1-32-17-10-7-15(8-11-17)25(30)24-22(28)20(14-5-3-2-4-6-14)21-23(29-24)18-13-16(27)9-12-19(18)33-26(21)31/h2-13H,28H2,1H3

Standard InChI Key:  JHBXZZFQGWIPRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286270

   ---

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: 501.34

Molecular Weight (Monoisotopic): 500.0372

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 95.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.25

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -0.29

References

1. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature