ID: ALA4206581
Chembl Id: CHEMBL4206581
PubChem CID: 67504002
Max Phase: Preclinical
Molecular Formula: C25H19Cl2F3N4O2
Molecular Weight: 535.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
Standard InChI: InChI=1S/C25H19Cl2F3N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34)
Standard InChI Key: ABSVLRWGUIGOPF-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: 535.35 | Molecular Weight (Monoisotopic): 534.0837 | AlogP: 7.60 | #Rotatable Bonds: 4 |
| 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: 11.39 | CX Basic pKa: 6.40 | CX LogP: 7.14 | CX LogD: 7.10 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.98 |
| 1. Muthukaman N, Tambe M, Deshmukh S, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Pisat M, Sawant P, Honnegowda S, Karande V, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.. (2017) Discovery of furan and dihydrofuran-fused tricyclic benzo[d]imidazole derivatives as potent and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-1., 27 (23): [PMID:29100801] [10.1016/j.bmcl.2017.10.062] |
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