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ID: ALA5203239
Max Phase: Preclinical
Molecular Formula: C19H17ClF3N7O
Molecular Weight: 451.84
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1
Standard InChI: InChI=1S/C19H17ClF3N7O/c20-14-3-2-11(5-13(14)19(21,22)23)27-18(31)15-6-12(8-25-15)30-9-16(28-29-30)10-1-4-17(24)26-7-10/h1-5,7,9,12,15,25H,6,8H2,(H2,24,26)(H,27,31)/t12-,15-/m0/s1
Standard InChI Key: JLQPVUJUCFSACM-WFASDCNBSA-N
Associated Targets(Human)
Bcr/Abl fusion protein 1667 Activities
K562 73714 Activities
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K562/Adr 229 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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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: 451.84 | Molecular Weight (Monoisotopic): 451.1135 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.75 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 9.08 | CX LogP: 2.79 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.50 |
References
| 1. Pan X, Liu N, Liu Y, Zhang Q, Wang K, Liu X, Zhang J.. (2022) Design, synthesis, and biological evaluation of trizole-based heteroaromatic derivatives as Bcr-Abl kinase inhibitors., 238 [PMID:35561654] [10.1016/j.ejmech.2022.114425] |
Source
Source(1):