| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3687219
Max Phase: Preclinical
Molecular Formula: C23H33N7O2
Molecular Weight: 439.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1
Standard InChI: InChI=1S/C23H33N7O2/c1-3-19-22(25-17-8-14-32-15-9-17)28-23(20(27-19)21(24)31)26-16-4-6-18(7-5-16)30-12-10-29(2)11-13-30/h4-7,17H,3,8-15H2,1-2H3,(H2,24,31)(H2,25,26,28)
Standard InChI Key: JBOCWAXZRFUDTH-UHFFFAOYSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
EML4-ALK 350 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 439.56 | Molecular Weight (Monoisotopic): 439.2696 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 2.92 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.11 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):