| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4750317
Max Phase: Preclinical
Molecular Formula: C32H29F3N2OS
Molecular Weight: 546.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C32H29F3N2OS/c33-32(34,35)26-18-16-25(17-19-26)31(39-21-29(36)30(38)37-20-22-8-2-1-3-9-22)27-12-6-4-10-23(27)14-15-24-11-5-7-13-28(24)31/h1-13,16-19,29H,14-15,20-21,36H2,(H,37,38)
Standard InChI Key: FWTKCWNUOGQBEP-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 546.66 | Molecular Weight (Monoisotopic): 546.1953 | AlogP: 6.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 7.28 | CX LogD: 6.56 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.40 |
References
| 1. Fukai R,Ogo N,Ichida T,Yamane M,Sawada JI,Miyoshi N,Murakami H,Asai A. (2021) Design, synthesis, and evaluation of a novel prodrug, a S-trityl--cysteine derivative targeting kinesin spindle protein., 215 [PMID:33640763] [10.1016/j.ejmech.2021.113288] |
Source
Source(1):