Ethyl 2-(1-oxo-6-(7-(piperidine-1-carbonyl)quinoxalin-2-yl)isoquinolin-2(1H)-yl)acetate

ID: ALA5219985

Chembl Id: CHEMBL5219985

PubChem CID: 135300450

Max Phase: Preclinical

Molecular Formula: C27H26N4O4

Molecular Weight: 470.53

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O

Standard InChI:  InChI=1S/C27H26N4O4/c1-2-35-25(32)17-31-13-10-18-14-19(6-8-21(18)27(31)34)24-16-28-22-9-7-20(15-23(22)29-24)26(33)30-11-4-3-5-12-30/h6-10,13-16H,2-5,11-12,17H2,1H3

Standard InChI Key:  PUCPSQNYZKOCPP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219985

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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: 470.53

Molecular Weight (Monoisotopic): 470.1954

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 94.39

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.89

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.43

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