| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3687218
Max Phase: Preclinical
Molecular Formula: C30H47N9O
Molecular Weight: 549.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCN(C)CC1
Standard InChI: InChI=1S/C30H47N9O/c1-5-25-29(32-22-8-12-36(3)13-9-22)35-30(27(34-25)28(31)40)33-23-6-7-26(21(2)20-23)39-14-10-24(11-15-39)38-18-16-37(4)17-19-38/h6-7,20,22,24H,5,8-19H2,1-4H3,(H2,31,40)(H2,32,33,35)
Standard InChI Key: DOHAMVFTUBIICB-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: 549.77 | Molecular Weight (Monoisotopic): 549.3904 | AlogP: 2.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.89 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 3.53 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.46 | Np Likeness Score: -1.24 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):