ID: ALA3956419
Chembl Id: CHEMBL3956419
PubChem CID: 68991014
Max Phase: Preclinical
Molecular Formula: C23H23N7O2
Molecular Weight: 429.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCN(C(=O)c2c(-c3ccc4[nH]ncc4c3)nnn2Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H23N7O2/c1-16(31)28-9-11-29(12-10-28)23(32)22-21(18-7-8-20-19(13-18)14-24-25-20)26-27-30(22)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,25)
Standard InChI Key: RAIHJSVAUMWPIV-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: Small molecule | 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: 429.48 | Molecular Weight (Monoisotopic): 429.1913 | AlogP: 2.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.27 | CX Basic pKa: 1.64 | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.77 |
| 1. (2015) 5-substituted indazoles as kinase inhibitors, |
Source(1):
