(3-(6-Amino-5-chloropyridin-3-yl)quinoxalin-6-yl)(piperidin-1-yl)methanone Hydrochloride

ID: ALA5218901

Chembl Id: CHEMBL5218901

PubChem CID: 168298809

Max Phase: Preclinical

Molecular Formula: C19H19Cl2N5O

Molecular Weight: 367.84

Names and Identifiers

Canonical SMILES:  Cl.Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C19H18ClN5O.ClH/c20-14-8-13(10-23-18(14)21)17-11-22-15-5-4-12(9-16(15)24-17)19(26)25-6-2-1-3-7-25;/h4-5,8-11H,1-3,6-7H2,(H2,21,23);1H

Standard InChI Key:  XZVKOBFHPMUYRY-UHFFFAOYSA-N

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: 367.84

Molecular Weight (Monoisotopic): 367.1200

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 85.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.11

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.45

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