ID: ALA2046486
Chembl Id: CHEMBL2046486
PubChem CID: 57412314
Max Phase: Preclinical
Molecular Formula: C26H24ClN3O2
Molecular Weight: 445.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2ccc(NC(=O)c3ccccc3C)cc2c(=O)n1Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C26H24ClN3O2/c1-3-7-24-29-23-13-12-20(28-25(31)21-11-5-4-8-17(21)2)15-22(23)26(32)30(24)16-18-9-6-10-19(27)14-18/h4-6,8-15H,3,7,16H2,1-2H3,(H,28,31)
Standard InChI Key: AINWOPCQJLJGDT-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 445.95 | Molecular Weight (Monoisotopic): 445.1557 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.69 | CX LogP: 6.08 | CX LogD: 6.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -2.02 |
| 1. Rörsch F, Buscató E, Deckmann K, Schneider G, Schubert-Zsilavecz M, Geisslinger G, Proschak E, Grösch S.. (2012) Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1)., 55 (8): [PMID:22449023] [10.1021/jm201687d] |
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