ID: ALA4226413
Chembl Id: CHEMBL4226413
PubChem CID: 67503727
Max Phase: Preclinical
Molecular Formula: C26H22ClF3N4O2
Molecular Weight: 514.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3
Standard InChI: InChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34)
Standard InChI Key: BINMTHFSOVKPHG-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 |
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| Molecular Weight: 514.94 | Molecular Weight (Monoisotopic): 514.1383 | AlogP: 7.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 6.94 | CX LogP: 6.70 | CX LogD: 6.58 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.23 |
| 1. Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.. (2018) Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2., 28 (7): [PMID:29519738] [10.1016/j.bmcl.2018.02.048] |
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