ID: ALA4573293
Chembl Id: CHEMBL4573293
PubChem CID: 155563111
Max Phase: Preclinical
Molecular Formula: C22H24FN5O2
Molecular Weight: 409.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1nn(C)c2c1Cc1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
Standard InChI: InChI=1S/C22H24FN5O2/c1-12-17-7-14-8-20(21(24)25-10-14)30-13(2)18-9-15(23)5-6-16(18)22(29)27(3)11-19(17)28(4)26-12/h5-6,8-10,13H,7,11H2,1-4H3,(H2,24,25)/t13-/m1/s1
Standard InChI Key: UEPIXSNYZDRAQN-CYBMUJFWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 409.47 | Molecular Weight (Monoisotopic): 409.1914 | AlogP: 3.16 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 86.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.70 | CX LogP: 2.27 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.08 |
| 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] |
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