ID: ALA135806
Chembl Id: CHEMBL135806
Cas Number: 114987-15-4
PubChem CID: 451936
Max Phase: Preclinical
Molecular Formula: C9H8ClN5
Molecular Weight: 221.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2CC#CCCl
Standard InChI: InChI=1S/C9H8ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h5-6H,3-4H2,(H2,11,12,13)
Standard InChI Key: PKLFUPKHOXIGRC-UHFFFAOYSA-N
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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: 221.65 | Molecular Weight (Monoisotopic): 221.0468 | AlogP: 0.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.08 | CX LogP: 0.83 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: -0.49 |
| 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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