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

ID: ALA5276958

Chembl Id: CHEMBL5276958

Max Phase: Preclinical

Molecular Formula: C26H18N2O4

Molecular Weight: 422.44

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)c2nc3c(c(-c4ccccc4)c2N)c(=O)oc2ccccc23)cc1

Standard InChI:  InChI=1S/C26H18N2O4/c1-31-17-13-11-16(12-14-17)25(29)24-22(27)20(15-7-3-2-4-8-15)21-23(28-24)18-9-5-6-10-19(18)32-26(21)30/h2-14H,27H2,1H3

Standard InChI Key:  UHURYCZIGJYZPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276958

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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: 422.44

Molecular Weight (Monoisotopic): 422.1267

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 95.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.31

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -0.22

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