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ID: ALA5192244
Max Phase: Preclinical
Molecular Formula: C27H22N2O6
Molecular Weight: 470.48
Associated Items:
Representations
Canonical SMILES: C=C1CC2(OC1=O)C(=O)N(CCCN1C(=O)C3(CC(=C)C(=O)O3)c3ccccc31)c1ccccc12
Standard InChI: InChI=1S/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2
Standard InChI Key: MAJYGNYMOANPNU-UHFFFAOYSA-N
Associated Targets(Human)
A2780 11979 Activities
OVCAR-5 45555 Activities
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MIA PaCa-2 5949 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Nuclear factor NF-kappa-B p65 subunit 627 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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SR 39847 Activities
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Associated Targets(non-human)
Transcription factor p65 175 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 470.48 | Molecular Weight (Monoisotopic): 470.1478 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: 0.12 |
References
| 1. Rana S, Kour S, Kizhake S, King HM, Mallareddy JR, Case AJ, Huxford T, Natarajan A.. (2022) Dimers of isatin derived α-methylene-γ-butyrolactone as potent anti-cancer agents., 65 [PMID:35367592] [10.1016/j.bmcl.2022.128713] |
Source
Source(1):