| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287796
Max Phase: Preclinical
Molecular Formula: C25H30N4O4
Molecular Weight: 450.54
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
Standard InChI: InChI=1S/C25H30N4O4/c1-27-11-13-28(14-12-27)18-5-3-17(4-6-18)21-15-19(30)23-20(31)16-22(32-2)24(25(23)33-21)29-9-7-26-8-10-29/h3-6,15-16,26,31H,7-14H2,1-2H3
Standard InChI Key: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 9 2495 Activities
Cyclin-dependent kinase 2 9050 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 450.54 | Molecular Weight (Monoisotopic): 450.2267 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.42 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: 8.88 | CX LogP: 1.71 | CX LogD: 0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: 0.07 |
References
| 1. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(1):