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ID: ALA4471450
Max Phase: Preclinical
Molecular Formula: C27H23N3O4
Molecular Weight: 453.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)c1
Standard InChI: InChI=1S/C27H23N3O4/c1-2-7-26(31)28-21-9-6-8-19(16-21)18-30-25(27(32)33)17-24(29-30)20-12-14-23(15-13-20)34-22-10-4-3-5-11-22/h2-17H,18H2,1H3,(H,28,31)(H,32,33)/b7-2+
Standard InChI Key: AOTWJBIODJNGHF-FARCUNLSSA-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: 453.50 | Molecular Weight (Monoisotopic): 453.1689 | AlogP: 5.60 | #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: 5.62 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.20 |
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):