| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181511
Max Phase: Preclinical
Molecular Formula: C22H26N4O2
Molecular Weight: 378.48
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(c2cc3c(-c4ccc(=O)n(C(C)C)c4)ccnc3[nH]2)CC1
Standard InChI: InChI=1S/C22H26N4O2/c1-14(2)26-13-17(4-5-21(26)28)18-6-9-23-22-19(18)12-20(24-22)16-7-10-25(11-8-16)15(3)27/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,23,24)
Standard InChI Key: PAUYYBCIBSAKEX-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 9 2495 Activities
Caspase-3/Caspase-7 60 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: | 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: 378.48 | Molecular Weight (Monoisotopic): 378.2056 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.14 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.75 |
References
| 1. Barlaam B, De Savi C, Dishington A, Drew L, Ferguson AD, Ferguson D, Gu C, Hande S, Hassall L, Hawkins J, Hird AW, Holmes J, Lamb ML, Lister AS, McGuire TM, Moore JE, O'Connell N, Patel A, Pike KG, Sarkar U, Shao W, Stead D, Varnes JG, Vasbinder MM, Wang L, Wu L, Xue L, Yang B, Yao T.. (2021) Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement., 64 (20.0): [PMID:34647738] [10.1021/acs.jmedchem.1c01249] |
Source
Source(1):