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SID24797810 ID: ALA1488523
Chembl Id: CHEMBL1488523
PubChem CID: 1230006
Max Phase: Preclinical
Molecular Formula: C26H23N3O
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCCC1
Standard InChI: InChI=1S/C26H23N3O/c30-26(29-16-8-3-9-17-29)21-14-15-22-23(18-21)28-25(20-12-6-2-7-13-20)24(27-22)19-10-4-1-5-11-19/h1-2,4-7,10-15,18H,3,8-9,16-17H2
Standard InChI Key: BDEDTAFRAQLAGJ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 393.49Molecular Weight (Monoisotopic): 393.1841AlogP: 5.59#Rotatable Bonds: 3Polar Surface Area: 46.09Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 0.69CX LogP: 5.51CX LogD: 5.51Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.46Np Likeness Score: -1.03
References 1. PubChem BioAssay data set, 2. 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 ]
