ID: ALA5289703
Chembl Id: CHEMBL5289703
Max Phase: Preclinical
Molecular Formula: C19H15N5O
Molecular Weight: 329.36
Associated Items:
Canonical SMILES: Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
Standard InChI: InChI=1S/C19H15N5O/c20-15-8-14(10-21-11-15)13-6-7-17-16(9-13)18(24-23-17)22-19(25)12-4-2-1-3-5-12/h1-11H,20H2,(H2,22,23,24,25)
Standard InChI Key: DMMXIPQFQKQIEY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 329.36 | Molecular Weight (Monoisotopic): 329.1277 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.08 | CX Basic pKa: 5.33 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.22 |
| 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] |
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