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ID: ALA564345
Max Phase: Preclinical
Molecular Formula: C20H19F3N4O2
Molecular Weight: 404.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1CCN(c2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)C1
Standard InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)15-4-2-1-3-13(15)10-27-17-6-5-12(18(28)29)9-16(17)25-19(27)26-8-7-14(24)11-26/h1-6,9,14H,7-8,10-11,24H2,(H,28,29)
Standard InChI Key: CWWOLUDEFWSPOS-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
Kinesin-like protein KIF3B 36 Activities
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Kinesin heavy chain isoform 5A 48 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 404.39 | Molecular Weight (Monoisotopic): 404.1460 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.38 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 9.83 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.47 |
References
| 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] |
Source
Source(1):