| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270747
Max Phase: Preclinical
Molecular Formula: C23H18N4O3
Molecular Weight: 398.42
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)cc1
Standard InChI: InChI=1S/C23H18N4O3/c1-27(2)14-9-7-13(8-10-14)16-11-18(26-22(25)17(16)12-24)20-21(28)15-5-3-4-6-19(15)30-23(20)29/h3-11,28H,1-2H3,(H2,25,26)
Standard InChI Key: YOJWDXJAIHIGAD-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 398.42 | Molecular Weight (Monoisotopic): 398.1379 | AlogP: 3.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.38 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.10 | CX Basic pKa: 4.49 | CX LogP: 3.08 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.66 |
References
| 1. Marak BN, Dowarah J, Khiangte L, Singh VP.. (2020) A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents., 203 [PMID:32707525] [10.1016/j.ejmech.2020.112571] |
Source
Source(1):