ID: ALA2046478
Chembl Id: CHEMBL2046478
PubChem CID: 3201860
Max Phase: Preclinical
Molecular Formula: C32H28ClN3O3
Molecular Weight: 538.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(OC)c2)cc1
Standard InChI: InChI=1S/C32H28ClN3O3/c1-3-7-30-35-29-17-16-24(34-31(37)26-10-4-5-11-28(26)33)19-27(29)32(38)36(30)20-21-12-14-22(15-13-21)23-8-6-9-25(18-23)39-2/h4-6,8-19H,3,7,20H2,1-2H3,(H,34,37)
Standard InChI Key: MJNUQNOAEWRZCF-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: 538.05 | Molecular Weight (Monoisotopic): 537.1819 | AlogP: 6.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.73 | CX LogP: 7.05 | CX LogD: 7.04 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.59 |
| 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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