ID: ALA137585
Chembl Id: CHEMBL137585
Cas Number: 117011-73-1
PubChem CID: 6450953
Max Phase: Preclinical
Molecular Formula: C8H10ClN3O
Molecular Weight: 199.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn(C/C=C/CCl)c(=O)n1
Standard InChI: InChI=1S/C8H10ClN3O/c9-4-1-2-5-12-6-3-7(10)11-8(12)13/h1-3,6H,4-5H2,(H2,10,11,13)/b2-1+
Standard InChI Key: NZLSHCSJFKMBAO-OWOJBTEDSA-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 |
|---|
| Molecular Weight: 199.64 | Molecular Weight (Monoisotopic): 199.0512 | AlogP: 0.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: -0.24 |
| 1. Phadtare S, Kessel D, Corbett TH, Renis HE, Court BA, Zimlicka J.. (1991) Unsaturated and carbocyclic nucleoside analogues: synthesis, antitumor, and antiviral activity., 34 (1): [PMID:1992143] [10.1021/jm00105a064] |
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