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ID: ALA4530707
Max Phase: Preclinical
Molecular Formula: C29H27N3O4
Molecular Weight: 481.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C/C(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)cc1
Standard InChI: InChI=1S/C29H27N3O4/c1-3-8-28(33)30-23-15-11-21(12-16-23)20-32-27(29(34)35-4-2)19-26(31-32)22-13-17-25(18-14-22)36-24-9-6-5-7-10-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b8-3+
Standard InChI Key: AVRLXXIPIJVBHO-FPYGCLRLSA-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: 481.55 | Molecular Weight (Monoisotopic): 481.2002 | AlogP: 6.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.71 | CX LogP: 6.32 | CX LogD: 6.32 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -1.21 |
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):