| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270192
Max Phase: Preclinical
Molecular Formula: C21H19N5O2
Molecular Weight: 373.42
Associated Items:
Representations
Canonical SMILES: O=C(Nc1n[nH]c2ccc(-c3cncc(NCCO)c3)cc12)c1ccccc1
Standard InChI: InChI=1S/C21H19N5O2/c27-9-8-23-17-10-16(12-22-13-17)15-6-7-19-18(11-15)20(26-25-19)24-21(28)14-4-2-1-3-5-14/h1-7,10-13,23,27H,8-9H2,(H2,24,25,26,28)
Standard InChI Key: XPCWXGVVHHQNTJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 7 1512 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: 373.42 | Molecular Weight (Monoisotopic): 373.1539 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 5.06 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.34 |
References
| 1. Yang B, Zhang H, Li N, Gao L, Jiang H, Kan W, Yuan H, Li J, Zhao D, Xiong B, Zhou Y, Guo D, Liu T.. (2022) Discovery of Novel N-(5-(Pyridin-3-yl)-1H-indazol-3-yl)benzamide Derivatives as Potent Cyclin-Dependent Kinase 7 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease., 65 (23.0): [PMID:36384292] [10.1021/acs.jmedchem.2c01334] |
Source
Source(1):