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(E)-N-(2-(cyclohexylamino)-2-oxo-1-(p-tolyl)ethyl)-4-oxo-N-propyl-4-(p-tolyl)but-2-enamide ID: ALA4460514
PubChem CID: 155527965
Max Phase: Preclinical
Molecular Formula: C29H36N2O3
Molecular Weight: 460.62
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCN(C(=O)/C=C/C(=O)c1ccc(C)cc1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
Standard InChI: InChI=1S/C29H36N2O3/c1-4-20-31(27(33)19-18-26(32)23-14-10-21(2)11-15-23)28(24-16-12-22(3)13-17-24)29(34)30-25-8-6-5-7-9-25/h10-19,25,28H,4-9,20H2,1-3H3,(H,30,34)/b19-18+
Standard InChI Key: WSLBLIIKNTWBOH-VHEBQXMUSA-N
Molfile:
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
17.5856 -21.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5845 -22.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2993 -23.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0157 -22.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0128 -21.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2975 -21.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8697 -23.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7257 -21.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4418 -21.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1546 -21.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8707 -21.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7226 -20.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8737 -22.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5835 -21.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2996 -21.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0124 -21.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7285 -21.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0094 -20.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3033 -22.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5888 -23.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5915 -23.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3081 -24.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0233 -23.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0171 -23.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5799 -20.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4413 -21.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3123 -25.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8636 -20.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8599 -19.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1558 -21.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8666 -21.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8678 -20.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1519 -20.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4349 -20.6392 0.0000 C 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
2 7 1 0
5 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
8 12 2 0
11 13 2 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
15 19 1 0
14 25 1 0
17 26 1 0
22 27 1 0
25 28 1 0
28 29 1 0
26 30 1 0
26 34 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 460.62Molecular Weight (Monoisotopic): 460.2726AlogP: 5.47#Rotatable Bonds: 9Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.89CX LogD: 5.89Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -1.06
References 1. Jovanović M, Zhukovsky D, Podolski-Renić A, Domračeva I, Žalubovskis R, Senćanski M, Glišić S, Sharoyko V, Tennikova T, Dar'in D, Pešić M, Krasavin M.. (2019) Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy., 181 [PMID:31400708 ] [10.1016/j.ejmech.2019.111580 ]