| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798265
Max Phase: Preclinical
Molecular Formula: C30H35N5O3
Molecular Weight: 513.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1
Standard InChI: InChI=1S/C30H35N5O3/c1-21(30(37)32-28-19-27(33-34-28)26-12-13-26)23-8-10-25(11-9-23)24-6-4-22(5-7-24)20-31-29(36)3-2-14-35-15-17-38-18-16-35/h2-11,19,21,26H,12-18,20H2,1H3,(H,31,36)(H2,32,33,34,37)/b3-2+
Standard InChI Key: DRWJDIBYCCYPCG-NSCUHMNNSA-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: 513.64 | Molecular Weight (Monoisotopic): 513.2740 | AlogP: 4.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 99.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 6.41 | CX LogP: 4.05 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.13 |
References
| 1. (2020) Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, |
Source
Source(1):