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ID: ALA4566989
Max Phase: Preclinical
Molecular Formula: C20H16N4O4
Molecular Weight: 376.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1
Standard InChI: InChI=1S/C20H16N4O4/c1-2-16(25)21-13-8-9-15-14(10-13)18(26)20(27)24(15)11-17-22-19(23-28-17)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,25)
Standard InChI Key: SZLPHQQUWUARAS-UHFFFAOYSA-N
Associated Targets(Human)
Granta-519 47 Activities
Z-138 387 Activities
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JeKo-1 376 Activities
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Maver1 85 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 |
|---|
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: 376.37 | Molecular Weight (Monoisotopic): 376.1172 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -2.01 |
References
| 1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G.. (2019) Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma., 27 (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009] |
Source
Source(1):