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N1-(2-hydroxyethyl)-N2-(4-((6-methoxyquinolin-8-yl)amino)pentyl)hydrazine-1,2-dicarboxamide ID: ALA3330904
PubChem CID: 118713301
Max Phase: Preclinical
Molecular Formula: C19H28N6O4
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1
Standard InChI: InChI=1S/C19H28N6O4/c1-13(5-3-8-21-18(27)24-25-19(28)22-9-10-26)23-16-12-15(29-2)11-14-6-4-7-20-17(14)16/h4,6-7,11-13,23,26H,3,5,8-10H2,1-2H3,(H2,21,24,27)(H2,22,25,28)
Standard InChI Key: COTMIHGXIKNMBC-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
-4.5336 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 -26.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -26.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -26.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -24.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -23.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -24.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 -25.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -25.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -25.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 -25.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -25.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -25.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9210 -25.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6003 -25.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -24.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -26.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 -24.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -23.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -22.6675 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
7 6 1 0
8 7 2 0
9 8 1 0
10 9 2 0
5 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
20 25 2 0
17 26 2 0
12 27 1 0
8 28 1 0
28 29 1 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
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: 404.47Molecular Weight (Monoisotopic): 404.2172AlogP: 1.33#Rotatable Bonds: 9Polar Surface Area: 136.64Molecular Species: NEUTRALHBA: 6HBD: 6#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.95CX Basic pKa: 4.07CX LogP: -0.26CX LogD: -0.26Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.28Np Likeness Score: -0.90
References 1. Pavić K, Perković I, Cindrić M, Pranjić M, Martin-Kleiner I, Kralj M, Schols D, Hadjipavlou-Litina D, Katsori AM, Zorc B.. (2014) Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: synthesis, cytostatic and antioxidative activity., 86 [PMID:25203780 ] [10.1016/j.ejmech.2014.09.013 ]