ID: ALA5219340

Max Phase: Preclinical

Molecular Formula: C17H16N4OS

Molecular Weight: 324.41

Representations

Canonical SMILES:  O=C(c1ccc2ncc(-c3nccs3)nc2c1)N1CCCCC1

Standard InChI:  InChI=1S/C17H16N4OS/c22-17(21-7-2-1-3-8-21)12-4-5-13-14(10-12)20-15(11-19-13)16-18-6-9-23-16/h4-6,9-11H,1-3,7-8H2

Standard InChI Key:  KGYZEHVIBRFIHL-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

Properties

Molecular Weight: 324.41

Molecular Weight (Monoisotopic): 324.1045

AlogP: 3.38

#Rotatable Bonds: 2

Polar Surface Area: 58.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.32

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.95

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