ID: ALA2347584
Chembl Id: CHEMBL2347584
PubChem CID: 71579077
Max Phase: Preclinical
Molecular Formula: C19H26N6O
Molecular Weight: 354.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CNc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
Standard InChI: InChI=1S/C19H26N6O/c1-12(2)9-21-19-23-17(20-10-14-7-5-6-8-15(14)26)16-18(24-19)25(11-22-16)13(3)4/h5-8,11-13,26H,9-10H2,1-4H3,(H2,20,21,23,24)
Standard InChI Key: TVPWWXIFYWANPJ-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: 354.46 | Molecular Weight (Monoisotopic): 354.2168 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.23 | CX Basic pKa: 5.26 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.73 |
| 1. Zatloukal M, Jorda R, Gucký T, Řezníčková E, Voller J, Pospíšil T, Malínková V, Adamcová H, Kryštof V, Strnad M.. (2013) Synthesis and in vitro biological evaluation of 2,6,9-trisubstituted purines targeting multiple cyclin-dependent kinases., 61 [PMID:22770608] [10.1016/j.ejmech.2012.06.036] |
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