| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA564184
Max Phase: Preclinical
Molecular Formula: C26H18FN3O3
Molecular Weight: 439.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C26H18FN3O3/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)/b20-14-
Standard InChI Key: QBLFZFAXWOJNTL-ZHZULCJRSA-N
Associated Targets(Human)
MCF7 126967 Activities
Heat shock protein HSP90 3606 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Heat shock protein HSP 90 (HSP82) 42 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 |
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Properties
| Molecular Weight: 439.45 | Molecular Weight (Monoisotopic): 439.1332 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.70 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.58 |
References
| 1. Hong TJ, Park H, Kim YJ, Jeong JH, Hahn JS.. (2009) Identification of new Hsp90 inhibitors by structure-based virtual screening., 19 (16): [PMID:19560353] [10.1016/j.bmcl.2009.06.040] |
Source
Source(1):