| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286522
Max Phase: Preclinical
Molecular Formula: C21H23FN5O2+
Molecular Weight: 396.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
Standard InChI: InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/p+1/t12-/m1/s1
Standard InChI Key: ASQDMAQHZGURLM-GFCCVEGCSA-O
Associated Targets(Human)
EML4-ALK 350 Activities
ALK tyrosine kinase receptor 7132 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 396.45 | Molecular Weight (Monoisotopic): 396.1830 | AlogP: 2.66 | #Rotatable Bonds: 0 |
| Polar Surface Area: 88.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.75 | CX LogP: -1.19 | CX LogD: 0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.26 |
References
| 1. Basit S, Ashraf Z, Lee K, Latif M.. (2017) First macrocyclic 3rd-generation ALK inhibitor for treatment of ALK/ROS1 cancer: Clinical and designing strategy update of lorlatinib., 134 [PMID:28431340] [10.1016/j.ejmech.2017.04.032] |
Source
Source(1):