6-(7-(Piperidine-1-carbonyl)quinoxalin-2-yl)isoquinolin-1(2H)-one

ID: ALA5218684

Chembl Id: CHEMBL5218684

PubChem CID: 135300358

Max Phase: Preclinical

Molecular Formula: C23H20N4O2

Molecular Weight: 384.44

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2ncc(-c3ccc4c(=O)[nH]ccc4c3)nc2c1)N1CCCCC1

Standard InChI:  InChI=1S/C23H20N4O2/c28-22-18-6-4-16(12-15(18)8-9-24-22)21-14-25-19-7-5-17(13-20(19)26-21)23(29)27-10-2-1-3-11-27/h4-9,12-14H,1-3,10-11H2,(H,24,28)

Standard InChI Key:  GCLZEYNUSOGYSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218684

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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: 384.44

Molecular Weight (Monoisotopic): 384.1586

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 0.89

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.22

References

1. Hu B, Toda K, Wang X, Antczak MI, Smith J, Geboers S, Nishikawa G, Li H, Dawson D, Fink S, Desai AB, Williams NS, Markowitz SD, Ready JM..  (2022)  Orally Bioavailable Quinoxaline Inhibitors of 15-Prostaglandin Dehydrogenase (15-PGDH) Promote Tissue Repair and Regeneration.,  65  (22.0): [PMID:36322935] [10.1021/acs.jmedchem.2c01299]

Source

Source(1):

• Scientific Literature