| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582572
Max Phase: Preclinical
Molecular Formula: C32H50N8O2
Molecular Weight: 578.81
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)(CC)CC1
Standard InChI: InChI=1S/C32H50N8O2/c1-5-26-30(34-23-9-13-32(42,6-2)14-10-23)37-31(28(36-26)29(33)41)35-24-7-8-27(22(3)21-24)40-15-11-25(12-16-40)39-19-17-38(4)18-20-39/h7-8,21,23,25,42H,5-6,9-20H2,1-4H3,(H2,33,41)(H2,34,35,37)/t23-,32-
Standard InChI Key: IBUKZWFJDDXRON-FVQXVRMNSA-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: 578.81 | Molecular Weight (Monoisotopic): 578.4057 | AlogP: 3.90 | #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: 4.72 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.35 | Np Likeness Score: -0.84 |
References
| 1. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(1):