ID: ALA3896288
Chembl Id: CHEMBL3896288
PubChem CID: 68737396
Max Phase: Preclinical
Molecular Formula: C23H25N7O2
Molecular Weight: 431.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCOCC1)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
Standard InChI: InChI=1S/C23H25N7O2/c31-23(24-8-9-29-10-12-32-13-11-29)22-21(18-6-7-20-19(14-18)15-25-26-20)27-28-30(22)16-17-4-2-1-3-5-17/h1-7,14-15H,8-13,16H2,(H,24,31)(H,25,26)
Standard InChI Key: BTDQSCBIBJYKJJ-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: 431.50 | Molecular Weight (Monoisotopic): 431.2070 | AlogP: 1.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.27 | CX Basic pKa: 6.06 | CX LogP: 1.90 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -2.14 |
| 1. (2015) 5-substituted indazoles as kinase inhibitors, |
Source(1):
