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ID: ALA2398332
Max Phase: Preclinical
Molecular Formula: C24H25IN2O6S
Molecular Weight: 596.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
Standard InChI: InChI=1S/C24H25IN2O6S/c1-27(34(4,29)30)21-11-9-19(26-24(28)16-5-7-18(25)8-6-16)14-23(21)33-15-17-13-20(31-2)10-12-22(17)32-3/h5-14H,15H2,1-4H3,(H,26,28)
Standard InChI Key: RQUNBXZHNSOAQV-UHFFFAOYSA-N
Associated Targets(Human)
SK-BR-3 5175 Activities
Heat shock protein beta-1 172 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: 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 |
|---|
Properties
| Molecular Weight: 596.44 | Molecular Weight (Monoisotopic): 596.0478 | AlogP: 4.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.49 |
References
| 1. Zhong B, Chennamaneni S, Lama R, Yi X, Geldenhuys WJ, Pink JJ, Dowlati A, Xu Y, Zhou A, Su B.. (2013) Synthesis and anticancer mechanism investigation of dual Hsp27 and tubulin inhibitors., 56 (13): [PMID:23767669] [10.1021/jm4004736] |
Source
Source(1):