ID: ALA2046484
Chembl Id: CHEMBL2046484
PubChem CID: 57412312
Max Phase: Preclinical
Molecular Formula: C25H20Cl2FN3O2
Molecular Weight: 484.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2c(=O)n1Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C25H20Cl2FN3O2/c1-2-5-22-30-21-11-10-17(29-24(32)23-19(27)8-4-9-20(23)28)13-18(21)25(33)31(22)14-15-6-3-7-16(26)12-15/h3-4,6-13H,2,5,14H2,1H3,(H,29,32)
Standard InChI Key: XJGHJRBMZZOFNF-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: 484.36 | Molecular Weight (Monoisotopic): 483.0917 | AlogP: 6.10 | #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: 13.47 | CX Basic pKa: 5.68 | CX LogP: 6.31 | CX LogD: 6.30 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -2.21 |
| 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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