| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4436406
Max Phase: Preclinical
Molecular Formula: C22H21FN6O2
Molecular Weight: 420.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1Oc2cc(cnc2N)Cc2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
Standard InChI: InChI=1S/C22H21FN6O2/c1-12-16-8-14(23)4-5-15(16)22(30)28(2)11-18-17(19(9-24)29(3)27-18)6-13-7-20(31-12)21(25)26-10-13/h4-5,7-8,10,12H,6,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
Standard InChI Key: UNNQUIYQJKNUQS-GFCCVEGCSA-N
Associated Targets(Human)
ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Alk ALK tyrosine kinase receptor (10 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: 420.45 | Molecular Weight (Monoisotopic): 420.1710 | AlogP: 2.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 110.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.69 | CX LogP: 2.07 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -0.12 |
References
| 1. Kong X, Pan P, Sun H, Xia H, Wang X, Li Y, Hou T.. (2019) Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)., 62 (24): [PMID:31419130] [10.1021/acs.jmedchem.9b00446] |
Source
Source(1):