| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4799698
Max Phase: Preclinical
Molecular Formula: C25H30N4O2
Molecular Weight: 418.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cc2)CC1
Standard InChI: InChI=1S/C25H30N4O2/c1-4-23(30)29-13-11-18(12-14-29)17-5-9-20(10-6-17)24(16(2)3)25(31)26-22-15-21(27-28-22)19-7-8-19/h4-6,9-11,15-16,19,24H,1,7-8,12-14H2,2-3H3,(H2,26,27,28,31)
Standard InChI Key: YDOXNEJDOWIWSE-UHFFFAOYSA-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 |
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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: 418.54 | Molecular Weight (Monoisotopic): 418.2369 | AlogP: 4.47 | #Rotatable Bonds: 7 |
| 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: 1.99 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -0.76 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):