| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795410
Max Phase: Preclinical
Molecular Formula: C18H21N5O2
Molecular Weight: 339.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCc1ccc(C(C)C(=O)Nc2cc(C3CC3)[nH]n2)cn1
Standard InChI: InChI=1S/C18H21N5O2/c1-3-17(24)20-10-14-7-6-13(9-19-14)11(2)18(25)21-16-8-15(22-23-16)12-4-5-12/h3,6-9,11-12H,1,4-5,10H2,2H3,(H,20,24)(H2,21,22,23,25)
Standard InChI Key: SZUGQDLEWFRQOR-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: 339.40 | Molecular Weight (Monoisotopic): 339.1695 | AlogP: 2.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 3.87 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.18 |
References
| 1. (2020) Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, |
Source
Source(1):