| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1241758
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C2CCC2)c[nH]1)Nc1cccc2ccncc12
Standard InChI: InChI=1S/C18H18N4O/c23-18(22-17-9-14(10-20-17)12-3-1-4-12)21-16-6-2-5-13-7-8-19-11-15(13)16/h2,5-12,20H,1,3-4H2,(H2,21,22,23)
Standard InChI Key: JAPIBZGEANTMOW-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Cyclin-dependent kinase 1 3927 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: Small molecule | 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 |
|---|
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: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 4.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.81 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 4.95 | CX LogP: 3.29 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.88 |
References
| 1. Sridhar J, Akula N, Pattabiraman N.. (2006) Selectivity and potency of cyclin-dependent kinase inhibitors., 8 (1): [PMID:16584130] [10.1208/aapsj080125] |
Source
Source(1):