| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287103
Max Phase: Preclinical
Molecular Formula: C17H11N7O3
Molecular Weight: 361.32
Associated Items:
Representations
Canonical SMILES: O=C1N=NC(=O)/C(=C/Nc2ccc(-c3nc4ncccc4[nH]3)cc2)C(=O)N1
Standard InChI: InChI=1S/C17H11N7O3/c25-15-11(16(26)23-24-17(27)22-15)8-19-10-5-3-9(4-6-10)13-20-12-2-1-7-18-14(12)21-13/h1-8,19H,(H,18,20,21)(H,22,25,27)/b11-8+
Standard InChI Key: YZMKTUUTLUIWJN-DHZHZOJOSA-N
Associated Targets(Human)
Cyclin-dependent kinase 9 2495 Activities
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: 361.32 | Molecular Weight (Monoisotopic): 361.0923 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 141.56 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.87 | CX Basic pKa: 2.95 | CX LogP: 0.21 | CX LogD: -1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.18 |
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):