| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518930
Max Phase: Preclinical
Molecular Formula: C33H52N8O2
Molecular Weight: 592.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(C(C)C)CC1
Standard InChI: InChI=1S/C33H52N8O2/c1-6-27-31(35-24-9-13-33(43,14-10-24)22(2)3)38-32(29(37-27)30(34)42)36-25-7-8-28(23(4)21-25)41-15-11-26(12-16-41)40-19-17-39(5)18-20-40/h7-8,21-22,24,26,43H,6,9-20H2,1-5H3,(H2,34,42)(H2,35,36,38)/t24-,33+
Standard InChI Key: XESXLGAWQNDUJX-VCCCEUOBSA-N
Associated Targets(Human)
EML4-ALK 350 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 592.83 | Molecular Weight (Monoisotopic): 592.4213 | AlogP: 4.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.88 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 5.08 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.34 | Np Likeness Score: -0.76 |
References
| 1. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(1):