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(E)-N-(4-methoxyphenyl)-2-(4-nitrobenzylidene)hydrazine-carbothioamide ID: ALA4294511
PubChem CID: 9605866
Max Phase: Preclinical
Molecular Formula: C15H14N4O3S
Molecular Weight: 330.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C15H14N4O3S/c1-22-14-8-4-12(5-9-14)17-15(23)18-16-10-11-2-6-13(7-3-11)19(20)21/h2-10H,1H3,(H2,17,18,23)/b16-10+
Standard InChI Key: AVECWCZLFGZKPE-MHWRWJLKSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
38.8463 -10.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8470 -10.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5556 -11.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2638 -10.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2591 -10.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5500 -9.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5457 -8.8435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.2512 -8.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2469 -7.6140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40.9611 -8.8360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.6666 -8.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.3765 -8.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0820 -8.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7898 -8.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4948 -8.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4909 -7.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.7761 -7.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0740 -7.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5573 -12.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.8504 -12.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1969 -7.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45.1914 -6.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.9073 -7.5831 0.0000 O 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
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
3 19 1 0
19 20 1 0
21 22 2 0
21 23 1 0
16 21 1 0
M CHG 2 21 1 23 -1
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: 330.37Molecular Weight (Monoisotopic): 330.0787AlogP: 2.92#Rotatable Bonds: 5Polar Surface Area: 88.79Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.40CX Basic pKa: 1.46CX LogP: 3.69CX LogD: 3.69Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.38Np Likeness Score: -2.09
References 1. Sens L, de Souza ACA, Pacheco LA, Menegatti ACO, Mori M, Mascarello A, Nunes RJ, Terenzi H.. (2018) Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors., 26 (21): [PMID:30389409 ] [10.1016/j.bmc.2018.10.030 ]