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N-(4-(3-(3-nitrophenyl)acryloyl)phenyl)furan-2-carboxamide ID: ALA3115912
PubChem CID: 5733793
Max Phase: Preclinical
Molecular Formula: C20H14N2O5
Molecular Weight: 362.34
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
Standard InChI: InChI=1S/C20H14N2O5/c23-18(11-6-14-3-1-4-17(13-14)22(25)26)15-7-9-16(10-8-15)21-20(24)19-5-2-12-27-19/h1-13H,(H,21,24)/b11-6+
Standard InChI Key: AFQFTGMILSTZMM-IZZDOVSWSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
17.1562 -3.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1551 -4.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8699 -5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5863 -4.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5834 -3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8681 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2963 -3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0123 -3.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2932 -2.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7252 -3.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4412 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4411 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1563 -5.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8702 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8645 -3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1487 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5789 -3.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.5728 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2963 -3.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4403 -5.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7262 -4.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0507 -5.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7269 -3.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2697 -4.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7736 -5.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2469 -6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0358 -5.9408 0.0000 O 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
5 7 1 0
7 8 1 0
7 9 2 0
8 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
17 18 2 0
17 19 1 0
15 17 1 0
2 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
26 27 1 0
24 25 1 0
22 24 2 0
25 26 2 0
27 22 1 0
M CHG 2 17 1 19 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 362.34Molecular Weight (Monoisotopic): 362.0903AlogP: 4.34#Rotatable Bonds: 6Polar Surface Area: 102.45Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.82CX Basic pKa: ┄CX LogP: 3.98CX LogD: 3.98Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.30Np Likeness Score: -1.44
References 1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775 ] [10.1016/j.bmcl.2013.12.100 ] 2. Abdeen S, Salim N, Mammadova N, Summers CM, Frankson R, Ambrose AJ, Anderson GG, Schultz PG, Horwich AL, Chapman E, Johnson SM.. (2016) GroEL/ES inhibitors as potential antibiotics., 26 (13): [PMID:27184767 ] [10.1016/j.bmcl.2016.04.089 ] 3. Chitre S, Ray AM, Stevens M, Doud EH, Liechty H, Washburn A, Tepper K, Sivinski J, O'Hagan HM, Georgiadis MM, Chapman E, Johnson SM.. (2022) Bis-aryl-α,β-unsaturated ketone (ABK) chaperonin inhibitors exhibit selective cytotoxicity to colorectal cancer cells that correlates with levels of aberrant HSP60 in the cytosol., 75 [PMID:36356534 ] [10.1016/j.bmc.2022.117072 ]