| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3687217
Max Phase: Preclinical
Molecular Formula: C28H41ClN8O2
Molecular Weight: 557.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
Standard InChI: InChI=1S/C28H41ClN8O2/c1-18-17-20(5-8-23(18)37-11-9-21(10-12-37)36-15-13-35(2)14-16-36)32-27-24(26(30)39)33-25(29)28(34-27)31-19-3-6-22(38)7-4-19/h5,8,17,19,21-22,38H,3-4,6-7,9-16H2,1-2H3,(H2,30,39)(H2,31,32,34)/t19-,22-
Standard InChI Key: OZHDGGPIVQKPDI-XYWHTSSQSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
Tyrosine-protein kinase receptor RET 6732 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase receptor FLT3 13481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 557.14 | Molecular Weight (Monoisotopic): 556.3041 | AlogP: 3.21 | #Rotatable Bonds: 7 |
| 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: 13.89 | CX Basic pKa: 8.52 | CX LogP: 3.91 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -1.21 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2015) Diamino heterocyclic carboxamide compound, |
| 3. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):