ID: ALA72033
Chembl Id: CHEMBL72033
PubChem CID: 44312694
Max Phase: Preclinical
Molecular Formula: C12H21N3O
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1cnc(O)nc1N
Standard InChI: InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-10-9-14-12(16)15-11(10)13/h9H,2-8H2,1H3,(H3,13,14,15,16)
Standard InChI Key: OOMJCKMLRUJYGF-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: 223.32 | Molecular Weight (Monoisotopic): 223.1685 | AlogP: 2.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 1.31 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: 0.34 |
| 1. Béres J, Bentrude WG, Otvös L, Balzarini J, De Clercq E.. (1989) Synthesis and cytostatic and antiviral activities of 1-beta-D-ribofuranosyl-5-alkylcytosine (5-alkylcytidine) cyclic 3',5'-monophosphates., 32 (1): [PMID:2535876] [10.1021/jm00121a040] |
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