| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1241935
Max Phase: Preclinical
Molecular Formula: C26H32N6S2
Molecular Weight: 492.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3N2C(=S)N1
Standard InChI: InChI=1S/C26H32N6S2/c1-23(2)13-25(5)27-17-11-15(7-9-19(17)31(25)21(33)29-23)16-8-10-20-18(12-16)28-26(6)14-24(3,4)30-22(34)32(20)26/h7-12,27-28H,13-14H2,1-6H3,(H,29,33)(H,30,34)
Standard InChI Key: YRCQSKRHPCULTG-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 492.72 | Molecular Weight (Monoisotopic): 492.2130 | AlogP: 5.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 2.24 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.17 |
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):