| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4747015
Max Phase: Preclinical
Molecular Formula: C31H38N6O3S
Molecular Weight: 574.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cccnc3n2)c(OC(C)C)cc1C1CCNCC1
Standard InChI: InChI=1S/C31H38N6O3S/c1-19(2)40-27-18-24(22-12-15-32-16-13-22)21(5)17-26(27)35-31-36-29-23(9-8-14-33-29)30(37-31)34-25-10-6-7-11-28(25)41(38,39)20(3)4/h6-11,14,17-20,22,32H,12-13,15-16H2,1-5H3,(H2,33,34,35,36,37)
Standard InChI Key: VPKMOGDHBGRPSL-UHFFFAOYSA-N
Associated Targets(Human)
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 119 Activities
Insulin receptor 5558 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
BaF3 4657 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: 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 |
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Properties
| Molecular Weight: 574.75 | Molecular Weight (Monoisotopic): 574.2726 | AlogP: 6.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.13 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 10.08 | CX LogP: 5.73 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -1.12 |
References
| 1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T. (2016) Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors., 26 (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049] |
Source
Source(1):