ID: ALA361941
Chembl Id: CHEMBL361941
PubChem CID: 136049298
Max Phase: Preclinical
Molecular Formula: C21H14ClFN2O2
Molecular Weight: 380.81
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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 |
| 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] |
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