ID: ALA1569494
Chembl Id: CHEMBL1569494
Cas Number: 65974-52-9
PubChem CID: 277385
Max Phase: Preclinical
Molecular Formula: C12H11NO6
Molecular Weight: 265.22
Molecule Type: Small molecule
Associated Items:
Synonyms: Dimethyl 2-(2-Nitrobenzylidene)Malonate | nci126224|65974-52-9|dimethyl 2-[(2-nitrophenyl)methylidene]propanedioate|MLS000737573|Dimethyl 2-(2-Nitrobenzylidene)Malonate|CHEMBL1569494|HMS2882B21|NSC126224|Dimethyl 2-[(2-nitrophenyl)methylidene]malonate|SCHEMBL7833049|DTXSID00298788|LKLMASCOTOBEMT-UHFFFAOYSA-N|EX-A8010|BDBM50391678|NSC-126224|SMR000528564|HY-156060|CS-0891816
Canonical SMILES: COC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OC
Standard InChI: InChI=1S/C12H11NO6/c1-18-11(14)9(12(15)19-2)7-8-5-3-4-6-10(8)13(16)17/h3-7H,1-2H3
Standard InChI Key: LKLMASCOTOBEMT-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 265.22 | Molecular Weight (Monoisotopic): 265.0586 | AlogP: 1.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.74 | Molecular Species: ┄ | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.20 | Np Likeness Score: -0.66 |
| 1. PubChem BioAssay data set, |
| 2. Zhang S, Cheng K, Wang X, Yin H.. (2012) Selection, synthesis, and anti-inflammatory evaluation of the arylidene malonate derivatives as TLR4 signaling inhibitors., 20 (20): [PMID:22985959] [10.1016/j.bmc.2012.08.022] |
| 3. Ballante F, Reddy DR, Zhou NJ, Marshall GR.. (2017) Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy., 25 (7): [PMID:28259528] [10.1016/j.bmc.2017.02.020] |
| 4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
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