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ID: ALA4472679
Max Phase: Preclinical
Molecular Formula: C25H20ClN3O4
Molecular Weight: 461.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)c1
Standard InChI: InChI=1S/C25H20ClN3O4/c26-15-24(30)27-19-6-4-5-17(13-19)16-29-23(25(31)32)14-22(28-29)18-9-11-21(12-10-18)33-20-7-2-1-3-8-20/h1-14H,15-16H2,(H,27,30)(H,31,32)
Standard InChI Key: ALGQHGSYUVQUDQ-UHFFFAOYSA-N
Associated Targets(Human)
Rec1 136 Activities
JeKo-1 376 Activities
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Maver1 85 Activities
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Z-138 387 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Molecule Features
| 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 |
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: 461.91 | Molecular Weight (Monoisotopic): 461.1142 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.45 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 0.72 | CX LogP: 5.01 | CX LogD: 1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.49 |
References
| 1. Ran F, Liu Y, Zhang D, Liu M, Zhao G.. (2019) Discovery of novel pyrazole derivatives as potential anticancer agents in MCL., 29 (9): [PMID:30857748] [10.1016/j.bmcl.2019.03.005] |
Source
Source(1):