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ID: ALA3527205
Max Phase: Preclinical
Molecular Formula: C14H15ClN6O2
Molecular Weight: 334.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C)cnc(Cn2c(O)nc3c(Cl)nc(N)nc32)c1C
Standard InChI: InChI=1S/C14H15ClN6O2/c1-6-4-17-8(7(2)10(6)23-3)5-21-12-9(18-14(21)22)11(15)19-13(16)20-12/h4H,5H2,1-3H3,(H,18,22)(H2,16,19,20)
Standard InChI Key: DFSIZXZUYZJXGY-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Hepatocyte 2737 Activities
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Associated Targets(non-human)
Liver microsome 341 Activities
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Liver microsome 4459 Activities
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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: 334.77 | Molecular Weight (Monoisotopic): 334.0945 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 7.10 | CX LogP: 2.44 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.00 |
References
| 1. Xu L, Woodward C, Khan S, Prakash C.. (2012) In vitro metabolism of BIIB021, an inhibitor of heat shock protein 90, in liver microsomes and hepatocytes of rats, dogs, and humans and recombinant human cytochrome P450 isoforms., 40 (4): [PMID:22217465] [10.1124/dmd.111.043000] |
Source
Source(1):