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ID: ALA4436962
Max Phase: Preclinical
Molecular Formula: C25H18N4O4
Molecular Weight: 438.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1
Standard InChI: InChI=1S/C25H18N4O4/c30-21(13-16-7-3-1-4-8-16)26-18-11-12-20-19(14-18)23(31)25(32)29(20)15-22-27-24(28-33-22)17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,26,30)
Standard InChI Key: KIWGYWZMOVJCNZ-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 |
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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: 438.44 | Molecular Weight (Monoisotopic): 438.1328 | AlogP: 3.65 | #Rotatable Bonds: 6 |
| 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: 13.68 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.80 |
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):