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ID: ALA4449173
Max Phase: Preclinical
Molecular Formula: C25H22ClN3O3
Molecular Weight: 447.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1
Standard InChI: InChI=1S/C25H22ClN3O3/c26-15-25(31)27-20-6-4-5-18(13-20)16-29-21(17-30)14-24(28-29)19-9-11-23(12-10-19)32-22-7-2-1-3-8-22/h1-14,30H,15-17H2,(H,27,31)
Standard InChI Key: YMPYAYRZCIRFCJ-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: 447.92 | Molecular Weight (Monoisotopic): 447.1350 | AlogP: 5.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 1.86 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.40 |
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):