ID: ALA364968
Chembl Id: CHEMBL364968
PubChem CID: 135423284
Max Phase: Preclinical
Molecular Formula: C17H15BrN2O3
Molecular Weight: 375.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2c(C)n[nH]c2-c2cc(Br)c(O)cc2O)cc1
Standard InChI: InChI=1S/C17H15BrN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
Standard InChI Key: HWWXFDOHQPTWIX-UHFFFAOYSA-N
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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: 375.22 | Molecular Weight (Monoisotopic): 374.0266 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.02 | CX Basic pKa: 3.05 | CX LogP: 3.63 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.10 |
| 1. Dymock BW, Barril X, Brough PA, Cansfield JE, Massey A, McDonald E, Hubbard RE, Surgenor A, Roughley SD, Webb P, Workman P, Wright L, Drysdale MJ.. (2005) Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design., 48 (13): [PMID:15974572] [10.1021/jm050355z] |
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