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ID: ALA5193797
Max Phase: Preclinical
Molecular Formula: C25H26Cl2N8O3
Molecular Weight: 557.44
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C25H26Cl2N8O3/c1-25(2,3)38-24(37)34-11-15(10-21(34)23(36)29-18-7-5-14(26)9-17(18)27)35-12-20(31-33-35)13-4-6-16-19(8-13)30-32-22(16)28/h4-9,12,15,21H,10-11H2,1-3H3,(H,29,36)(H3,28,30,32)/t15-,21-/m0/s1
Standard InChI Key: SYMMGQMCJOZALT-BTYIYWSLSA-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: 557.44 | Molecular Weight (Monoisotopic): 556.1505 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 3.40 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.63 |
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):