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ID: ALA4445172
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N2O3
Molecular Weight: 391.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H16Cl2N2O3/c1-2-3-17(24)22-12-5-7-16-13(9-12)18(25)19(26)23(16)10-11-4-6-14(20)15(21)8-11/h4-9H,2-3,10H2,1H3,(H,22,24)
Standard InChI Key: RVYQKXPPVNRSQA-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: 391.25 | Molecular Weight (Monoisotopic): 390.0538 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.56 |
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):