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ID: ALA549873
Max Phase: Preclinical
Molecular Formula: C22H23F3N4O3
Molecular Weight: 448.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C22H23F3N4O3/c23-22(24,25)17-4-2-1-3-16(17)14-29-19-6-5-15(20(30)31)13-18(19)27-21(29)26-7-8-28-9-11-32-12-10-28/h1-6,13H,7-12,14H2,(H,26,27)(H,30,31)
Standard InChI Key: MHBGCUBZCUWUDL-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: 448.45 | Molecular Weight (Monoisotopic): 448.1722 | AlogP: 3.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.62 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.14 | CX Basic pKa: 6.98 | CX LogP: 1.51 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.79 |
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):