ID: ALA3957641
Chembl Id: CHEMBL3957641
PubChem CID: 86268283
Max Phase: Preclinical
Molecular Formula: C34H38F2N4O3
Molecular Weight: 588.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C)CC5)cc4F)c3c2)c(F)c1
Standard InChI: InChI=1S/C34H38F2N4O3/c1-21-11-13-39(14-12-21)24-8-7-23(28(35)16-24)19-40-32-17-25(43-20-31-29(36)15-22(2)18-37-31)9-10-30(32)38-33(40)26-5-3-4-6-27(26)34(41)42/h7-10,15-18,21,26-27H,3-6,11-14,19-20H2,1-2H3,(H,41,42)/t26-,27+/m0/s1
Standard InChI Key: LDKVRWYJUDBEJB-RRPNLBNLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 588.70 | Molecular Weight (Monoisotopic): 588.2912 | AlogP: 7.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.48 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.29 | CX Basic pKa: 5.17 | CX LogP: 5.98 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.23 | Np Likeness Score: -1.08 |
| 1. (2015) 1,2,6-substituted benzimidazoles as FLAP modulators, |
| 2. Gür ZT, Çalışkan B, Banoglu E.. (2018) Drug discovery approaches targeting 5-lipoxygenase-activating protein (FLAP) for inhibition of cellular leukotriene biosynthesis., 153 [PMID:28784429] [10.1016/j.ejmech.2017.07.019] |
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