| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4755438
Max Phase: Preclinical
Molecular Formula: C29H32F3N3OS
Molecular Weight: 527.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)C(N)CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21
Standard InChI: InChI=1S/C29H32F3N3OS/c1-35(2)18-17-34-27(36)26(33)19-37-28(22-13-15-23(16-14-22)29(30,31)32)24-9-5-3-7-20(24)11-12-21-8-4-6-10-25(21)28/h3-10,13-16,26H,11-12,17-19,33H2,1-2H3,(H,34,36)
Standard InChI Key: PLMFXELRLCOATC-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 527.66 | Molecular Weight (Monoisotopic): 527.2218 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.36 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 5.58 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.48 |
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):