| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3687216
Max Phase: Preclinical
Molecular Formula: C29H45N9O
Molecular Weight: 535.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCNCC1
Standard InChI: InChI=1S/C29H45N9O/c1-4-24-28(32-21-7-11-31-12-8-21)35-29(26(34-24)27(30)39)33-22-5-6-25(20(2)19-22)38-13-9-23(10-14-38)37-17-15-36(3)16-18-37/h5-6,19,21,23,31H,4,7-18H2,1-3H3,(H2,30,39)(H2,32,33,35)
Standard InChI Key: HYUIFYMZMDAJRX-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 535.74 | Molecular Weight (Monoisotopic): 535.3747 | AlogP: 2.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.68 | 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: 9.98 | CX LogP: 3.15 | CX LogD: -0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.20 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):