ID: ALA5220399

Max Phase: Preclinical

Molecular Formula: C30H30N4O3

Molecular Weight: 494.60

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1

Standard InChI:  InChI=1S/C30H30N4O3/c1-30(2,3)37-29(36)34-18-16-33(17-19-34)28(35)23-14-15-24-25(20-23)32-27(22-12-8-5-9-13-22)26(31-24)21-10-6-4-7-11-21/h4-15,20H,16-19H2,1-3H3

Standard InChI Key:  JGPYRXOAOKFULJ-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: 494.60

Molecular Weight (Monoisotopic): 494.2318

AlogP: 5.66

#Rotatable Bonds: 3

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.68

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.03

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