| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283615
Max Phase: Preclinical
Molecular Formula: C22H31N7O2
Molecular Weight: 425.54
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C(C)C)c1O
Standard InChI: InChI=1S/C22H31N7O2/c1-13(2)29-12-25-18-20(24-11-14-5-4-6-17(31-3)19(14)30)27-22(28-21(18)29)26-16-9-7-15(23)8-10-16/h4-6,12-13,15-16,30H,7-11,23H2,1-3H3,(H2,24,26,27,28)
Standard InChI Key: PQQPHTALYJRLQH-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/Cyclin T 16 Activities
Cyclin-dependent kinase 2/cyclin E 1410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 425.54 | Molecular Weight (Monoisotopic): 425.2539 | AlogP: 3.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.14 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: 10.52 | CX LogP: 1.66 | CX LogD: -0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.72 |
References
| 1. Sharma S, Singh J, Ojha R, Singh H, Kaur M, Bedi PMS, Nepali K.. (2016) Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors., 112 [PMID:26907156] [10.1016/j.ejmech.2016.02.018] |
Source
Source(1):