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ID: ALA4438893
Max Phase: Preclinical
Molecular Formula: C17H11Cl3N2O3
Molecular Weight: 397.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H11Cl3N2O3/c18-7-15(23)21-10-2-4-14-11(6-10)16(24)17(25)22(14)8-9-1-3-12(19)13(20)5-9/h1-6H,7-8H2,(H,21,23)
Standard InChI Key: CPHOGWQSGAPBLS-UHFFFAOYSA-N
Associated Targets(Human)
Rec1 136 Activities
Z-138 387 Activities
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Granta-519 47 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: 397.64 | Molecular Weight (Monoisotopic): 395.9835 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| 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: 13.22 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.63 |
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):