ID: ALA3970945
Chembl Id: CHEMBL3970945
PubChem CID: 68738922
Max Phase: Preclinical
Molecular Formula: C23H18N6O
Molecular Weight: 394.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
Standard InChI: InChI=1S/C23H18N6O/c30-23(25-19-9-5-2-6-10-19)22-21(17-11-12-20-18(13-17)14-24-26-20)27-28-29(22)15-16-7-3-1-4-8-16/h1-14H,15H2,(H,24,26)(H,25,30)
Standard InChI Key: NIRNBJOOFZFQBW-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: 394.44 | Molecular Weight (Monoisotopic): 394.1542 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.26 | CX Basic pKa: 1.64 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.89 |
| 1. (2015) 5-substituted indazoles as kinase inhibitors, |
Source(1):
