The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-Oxo-2-((3-(picolinamido)phenyl)amino)ethyl-4-cyclohexylpiperazine-1-carbodithioate ID: ALA4513911
PubChem CID: 155539169
Max Phase: Preclinical
Molecular Formula: C25H31N5O2S2
Molecular Weight: 497.69
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CSC(=S)N1CCN(C2CCCCC2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
Standard InChI: InChI=1S/C25H31N5O2S2/c31-23(18-34-25(33)30-15-13-29(14-16-30)21-9-2-1-3-10-21)27-19-7-6-8-20(17-19)28-24(32)22-11-4-5-12-26-22/h4-8,11-12,17,21H,1-3,9-10,13-16,18H2,(H,27,31)(H,28,32)
Standard InChI Key: LEJGIQZIEVESEF-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
17.4072 -7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4061 -8.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1141 -8.4305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8238 -8.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8210 -7.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1123 -6.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5321 -8.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5334 -9.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2392 -8.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9476 -8.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9442 -9.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6517 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3598 -9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3559 -8.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6478 -8.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0615 -8.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7713 -8.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7754 -9.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4769 -7.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1867 -8.4037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25.8923 -7.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6021 -8.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.8881 -7.1744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26.6020 -9.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3077 -9.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0157 -9.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.0135 -8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3033 -7.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7240 -9.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7202 -10.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4244 -10.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1340 -10.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1349 -9.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4262 -9.2059 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
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 2 0
22 24 1 0
22 28 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 1 0
29 34 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 497.69Molecular Weight (Monoisotopic): 497.1919AlogP: 4.24#Rotatable Bonds: 6Polar Surface Area: 77.57Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.38CX Basic pKa: 7.88CX LogP: 4.19CX LogD: 3.58Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.58Np Likeness Score: -1.86
References 1. Zeidan MA, Mostafa AS, Gomaa RM, Abou-Zeid LA, El-Mesery M, El-Sayed MA, Selim KB.. (2019) Design, synthesis and docking study of novel picolinamide derivatives as anticancer agents and VEGFR-2 inhibitors., 168 [PMID:30826508 ] [10.1016/j.ejmech.2019.02.050 ]