ID: ALA559435
Chembl Id: CHEMBL559435
PubChem CID: 45269596
Max Phase: Preclinical
Molecular Formula: C26H24F3N5O3S
Molecular Weight: 543.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)N4CCCC4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
Standard InChI: InChI=1S/C26H24F3N5O3S/c27-26(28,29)21-6-2-1-5-18(21)16-34-23-12-7-17(24(35)33-13-3-4-14-33)15-22(23)32-25(34)31-19-8-10-20(11-9-19)38(30,36)37/h1-2,5-12,15H,3-4,13-14,16H2,(H,31,32)(H2,30,36,37)
Standard InChI Key: AOVQBOCWSBTAIM-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: 543.57 | Molecular Weight (Monoisotopic): 543.1552 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.72 | CX Basic pKa: 5.55 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: -1.89 |
| 1. Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.. (2009) Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors., 19 (13): [PMID:19481450] [10.1016/j.bmcl.2009.05.040] |
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