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1-(3,4-dihydroxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one ID: ALA3115914
PubChem CID: 5735440
Max Phase: Preclinical
Molecular Formula: C15H11NO5
Molecular Weight: 285.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C15H11NO5/c17-13(11-4-8-14(18)15(19)9-11)7-3-10-1-5-12(6-2-10)16(20)21/h1-9,18-19H/b7-3+
Standard InChI Key: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
12.5319 -10.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -11.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2455 -11.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9619 -11.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9591 -10.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2437 -9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6720 -9.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3880 -10.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1010 -9.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8169 -10.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0978 -8.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8169 -11.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5321 -11.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2461 -11.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2402 -10.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5245 -9.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8140 -11.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8134 -12.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0998 -11.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9517 -9.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9627 -11.4127 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 2 0
8 9 1 0
9 10 1 0
9 11 2 0
10 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 10 1 0
17 18 2 0
17 19 1 0
2 17 1 0
15 20 1 0
14 21 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: 285.25Molecular Weight (Monoisotopic): 285.0637AlogP: 2.90#Rotatable Bonds: 4Polar Surface Area: 100.67Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.95CX Basic pKa: ┄CX LogP: 3.22CX LogD: 3.12Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.30Np Likeness Score: -0.10
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 ]