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(Z)-16-(2-(methylamino)-2-oxoacetamido)hexadec-11-enoic acid ID: ALA1802692
Cas Number: 1235543-17-5
PubChem CID: 46852951
Max Phase: Preclinical
Molecular Formula: C19H34N2O4
Molecular Weight: 354.49
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
Standard InChI: InChI=1S/C19H34N2O4/c1-20-18(24)19(25)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(22)23/h6,8H,2-5,7,9-16H2,1H3,(H,20,24)(H,21,25)(H,22,23)/b8-6-
Standard InChI Key: WKESFWWKRDQART-VURMDHGXSA-N
Molfile:
RDKit 2D
25 24 0 0 0 0 0 0 0 0999 V2000
-2.4988 -22.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -21.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -24.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 -23.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -23.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4951 -24.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -22.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 -25.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 -26.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -25.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 -26.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 -25.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -26.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -26.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -25.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -23.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -23.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 -23.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 -23.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0779 -24.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -24.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -25.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 -26.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -24.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 -24.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
2 7 1 0
1 5 1 0
13 14 1 0
13 15 2 0
6 8 1 0
7 16 1 0
3 4 1 0
16 17 1 0
8 9 1 0
17 18 1 0
4 5 1 0
19 18 1 0
19 20 1 0
9 10 1 0
1 2 2 0
20 21 1 0
10 11 1 0
21 22 1 0
3 6 1 0
22 23 1 0
11 12 1 0
20 24 2 0
21 25 2 0
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: 354.49Molecular Weight (Monoisotopic): 354.2519AlogP: 3.17#Rotatable Bonds: 15Polar Surface Area: 95.50Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.95CX Basic pKa: ┄CX LogP: 3.55CX LogD: 1.13Aromatic Rings: ┄Heavy Atoms: 25QED Weighted: 0.24Np Likeness Score: 0.19
References 1. Falck JR, Wallukat G, Puli N, Goli M, Arnold C, Konkel A, Rothe M, Fischer R, Müller DN, Schunck WH.. (2011) 17(R),18(S)-epoxyeicosatetraenoic acid, a potent eicosapentaenoic acid (EPA) derived regulator of cardiomyocyte contraction: structure-activity relationships and stable analogues., 54 (12): [PMID:21591683 ] [10.1021/jm200132q ] 2. Adebesin AM, Wesser T, Vijaykumar J, Konkel A, Paudyal MP, Lossie J, Zhu C, Westphal C, Puli N, Fischer R, Schunck WH, Falck JR.. (2019) Development of Robust 17(R),18(S)-Epoxyeicosatetraenoic Acid (17,18-EEQ) Analogues as Potential Clinical Antiarrhythmic Agents., 62 (22): [PMID:31693857 ] [10.1021/acs.jmedchem.9b00952 ]