| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800122
Max Phase: Preclinical
Molecular Formula: C23H28N4O2
Molecular Weight: 392.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
Standard InChI: InChI=1S/C23H28N4O2/c1-3-22(28)27-12-10-18(11-13-27)17-6-4-16(5-7-17)15(2)23(29)24-21-14-20(25-26-21)19-8-9-19/h3-7,14-15,18-19H,1,8-13H2,2H3,(H2,24,25,26,29)/t15-/m0/s1
Standard InChI Key: VSBGARFTIZDELR-HNNXBMFYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 12 438 Activities
Cyclin-dependent kinase 13 570 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclin-dependent kinase 7 1512 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: Unknown | 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: 392.50 | Molecular Weight (Monoisotopic): 392.2212 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 2.00 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.90 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):