| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA361941
Max Phase: Preclinical
Molecular Formula: C21H14ClFN2O2
Molecular Weight: 380.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(O)c(-c2[nH]ncc2-c2ccc(-c3ccc(F)cc3)cc2)cc1Cl
Standard InChI: InChI=1S/C21H14ClFN2O2/c22-18-9-16(19(26)10-20(18)27)21-17(11-24-25-21)14-3-1-12(2-4-14)13-5-7-15(23)8-6-13/h1-11,26-27H,(H,24,25)
Standard InChI Key: VVWDLGJMLGXNMN-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 380.81 | Molecular Weight (Monoisotopic): 380.0728 | AlogP: 5.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 2.07 | CX LogP: 5.28 | CX LogD: 5.15 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.71 |
References
| 1. Cheung KM, Matthews TP, James K, Rowlands MG, Boxall KJ, Sharp SY, Maloney A, Roe SM, Prodromou C, Pearl LH, Aherne GW, McDonald E, Workman P.. (2005) The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors., 15 (14): [PMID:15955698] [10.1016/j.bmcl.2005.05.046] |
Source
Source(1):