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ID: ALA4535255
Max Phase: Preclinical
Molecular Formula: C27H24ClN3O4
Molecular Weight: 489.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1Cc1cccc(NC(=O)CCl)c1
Standard InChI: InChI=1S/C27H24ClN3O4/c1-2-34-27(33)25-16-24(20-11-13-23(14-12-20)35-22-9-4-3-5-10-22)30-31(25)18-19-7-6-8-21(15-19)29-26(32)17-28/h3-16H,2,17-18H2,1H3,(H,29,32)
Standard InChI Key: VKSNDMDQFJFPFW-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: 489.96 | Molecular Weight (Monoisotopic): 489.1455 | AlogP: 5.74 | #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: 13.41 | CX Basic pKa: 0.71 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.57 |
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):