ID: ALA4780910
Chembl Id: CHEMBL4780910
PubChem CID: 155386697
Max Phase: Preclinical
Molecular Formula: C27H22F3N5O2
Molecular Weight: 505.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)c12
Standard InChI: InChI=1S/C27H22F3N5O2/c28-27(29,30)20-14-19(15-22(16-20)35-9-11-37-12-10-35)26(36)32-21-5-1-3-17(13-21)7-8-18-4-2-6-23-24(18)25(31)34-33-23/h1-6,13-16H,9-12H2,(H,32,36)(H3,31,33,34)
Standard InChI Key: XTAVRPBOWLIGCW-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 505.50 | Molecular Weight (Monoisotopic): 505.1726 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.54 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.73 |
| 1. El-Damasy AK,Jin H,Seo SH,Bang EK,Keum G. (2020) Design, synthesis, and biological evaluations of novel 3-amino-4-ethynyl indazole derivatives as Bcr-Abl kinase inhibitors with potent cellular antileukemic activity., 207 [PMID:32961435] [10.1016/j.ejmech.2020.112710] |
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