| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4791487
Max Phase: Preclinical
Molecular Formula: C27H27F3N2O2S
Molecular Weight: 500.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)NCCO
Standard InChI: InChI=1S/C27H27F3N2O2S/c28-27(29,30)21-13-11-20(12-14-21)26(35-17-24(31)25(34)32-15-16-33)22-7-3-1-5-18(22)9-10-19-6-2-4-8-23(19)26/h1-8,11-14,24,33H,9-10,15-17,31H2,(H,32,34)
Standard InChI Key: NXZWOHUUEYVQES-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: 500.59 | Molecular Weight (Monoisotopic): 500.1745 | AlogP: 4.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 4.87 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.20 |
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):