| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787200
Max Phase: Preclinical
Molecular Formula: C27H24F3NO3S
Molecular Weight: 499.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O
Standard InChI: InChI=1S/C27H24F3NO3S/c1-17(32)31-24(25(33)34)16-35-26(20-12-14-21(15-13-20)27(28,29)30)22-8-4-2-6-18(22)10-11-19-7-3-5-9-23(19)26/h2-9,12-15,24H,10-11,16H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1
Standard InChI Key: KEUGGLRLWJAVDO-DEOSSOPVSA-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 |
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Properties
| Molecular Weight: 499.55 | Molecular Weight (Monoisotopic): 499.1429 | AlogP: 5.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -0.08 |
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):