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ID: ALA5207617
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N8OS
Molecular Weight: 475.37
Associated Items:
Representations
Canonical SMILES: Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1
Standard InChI: InChI=1S/C19H16Cl2N8OS/c20-9-1-2-12(11(21)5-9)24-17(30)15-6-10(7-23-15)29-8-16(27-28-29)13-3-4-14-18(25-13)31-19(22)26-14/h1-5,8,10,15,23H,6-7H2,(H2,22,26)(H,24,30)/t10-,15-/m0/s1
Standard InChI Key: RIXBMLAVFFOVIP-BONVTDFDSA-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: 475.37 | Molecular Weight (Monoisotopic): 474.0545 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.64 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 9.02 | CX LogP: 3.50 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.93 |
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):