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N'-(2-chlorobenzylidene)palmitohydrazide ID: ALA1171685
PubChem CID: 45054916
Max Phase: Preclinical
Molecular Formula: C23H37ClN2O
Molecular Weight: 393.02
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: N'-(2-Chlorobenzylidene)Palmitohydrazide | N'-(2-CHLOROBENZYLIDENE)HEXADECANOHYDRAZIDE|CHEMBL1171685|AKOS024418257|N'-(2-Chlorobenzylidene)Palmitohydrazide
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1Cl
Standard InChI: InChI=1S/C23H37ClN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-23(27)26-25-20-21-17-15-16-18-22(21)24/h15-18,20H,2-14,19H2,1H3,(H,26,27)/b25-20+
Standard InChI Key: HOAXMTDKGUHSQZ-LKUDQCMESA-N
Molfile:
RDKit 2D
27 27 0 0 0 0 0 0 0 0999 V2000
6.6118 -26.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 -26.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 -27.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0420 -26.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0391 -25.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 -25.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3212 -24.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6055 -24.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6030 -23.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -23.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8847 -22.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1739 -23.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -23.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 -23.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 -23.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 -23.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -23.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 -23.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 -23.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -23.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -23.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -23.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 -25.5901 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 -23.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 -23.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -23.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8132 -23.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
13 14 1 0
6 7 1 0
14 15 1 0
3 4 2 0
15 16 1 0
7 8 2 0
16 17 1 0
17 18 1 0
8 9 1 0
18 19 1 0
4 5 1 0
19 20 1 0
9 10 1 0
20 21 1 0
2 3 1 0
21 22 1 0
10 11 2 0
1 23 1 0
5 6 2 0
22 24 1 0
10 12 1 0
24 25 1 0
6 1 1 0
25 26 1 0
12 13 1 0
26 27 1 0
M END 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: 393.02Molecular Weight (Monoisotopic): 392.2594AlogP: 7.27#Rotatable Bonds: 16Polar Surface Area: 41.46Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.85CX Basic pKa: 1.40CX LogP: 8.19CX LogD: 8.19Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.18Np Likeness Score: -1.06
References 1. Kumar D, Judge V, Narang R, Sangwan S, De Clercq E, Balzarini J, Narasimhan B.. (2010) Benzylidene/2-chlorobenzylidene hydrazides: synthesis, antimicrobial activity, QSAR studies and antiviral evaluation., 45 (7): [PMID:20347509 ] [10.1016/j.ejmech.2010.03.002 ]
