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ID: ALA4462276
Max Phase: Preclinical
Molecular Formula: C21H16N4O4
Molecular Weight: 388.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)N(Cc2nc(-c3ccccc3)no2)c2ccc(NC(=O)C3CC3)cc21
Standard InChI: InChI=1S/C21H16N4O4/c26-18-15-10-14(22-20(27)13-6-7-13)8-9-16(15)25(21(18)28)11-17-23-19(24-29-17)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,22,27)
Standard InChI Key: RHJXTXCBNJPMPB-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: 388.38 | Molecular Weight (Monoisotopic): 388.1172 | 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: 13.74 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -2.05 |
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):