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ethyl 2-(4-chlorophenyl)-3-nitropropanoate
ID: ALA3319673
PubChem CID: 118709736
Max Phase: Preclinical
Molecular Formula: C11H12ClNO4
Molecular Weight: 257.67
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1
Standard InChI: InChI=1S/C11H12ClNO4/c1-2-17-11(14)10(7-13(15)16)8-3-5-9(12)6-4-8/h3-6,10H,2,7H2,1H3
Standard InChI Key: VPGLLSZEVLNECN-UHFFFAOYSA-N
Molfile:
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
1.0139 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -9.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -9.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -8.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -7.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -7.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -6.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -7.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -5.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -7.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 -7.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -6.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 -6.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -7.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -10.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
8 11 2 0
8 12 1 0
10 13 2 0
10 14 1 0
12 15 1 0
15 16 1 0
3 17 1 0
M CHG 2 10 1 14 -1
M END
Associated Targets(Human)
Molecule Features
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 |
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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Calculated Properties
Molecular Weight: 257.67 | Molecular Weight (Monoisotopic): 257.0455 | AlogP: 2.26 | #Rotatable Bonds: 5 |
Polar Surface Area: 69.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.67 | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.50 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
References
1. Csuk R, Heller L, Siewert B, Gutnov A, Seidelmann O, Wendisch V.. (2014) β-Nitro substituted carboxylic acids and their cytotoxicity., 24 (16): [PMID:25001484] [10.1016/j.bmcl.2014.06.021] |