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(O,O-diethyl phosphorothioic)-N'-(2-oxoindolin-3-ylidene)-2-phenoxyacetohydrazonic anhydride ID: ALA2228706
PubChem CID: 136224013
Max Phase: Preclinical
Molecular Formula: C20H22N3O5PS
Molecular Weight: 447.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOP(=S)(OCC)O/C(COc1ccccc1)=N\N=C1/C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C20H22N3O5PS/c1-3-26-29(30,27-4-2)28-18(14-25-15-10-6-5-7-11-15)22-23-19-16-12-8-9-13-17(16)21-20(19)24/h5-13H,3-4,14H2,1-2H3,(H,21,23,24)/b22-18-
Standard InChI Key: UKFDXSFLVOIBHI-PYCFMQQDSA-N
Molfile:
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
34.1319 -24.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8416 -23.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8387 -23.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1301 -22.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4239 -23.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4251 -23.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6489 -22.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1679 -23.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6469 -24.1666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3507 -23.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3976 -22.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.5985 -21.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3471 -21.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8949 -20.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6929 -20.6845 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.2417 -20.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9453 -21.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.5400 -19.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34.0408 -20.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5885 -19.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7444 -21.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2921 -21.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5481 -20.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2967 -20.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4977 -19.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2499 -19.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4516 -19.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9029 -19.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1581 -20.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9557 -20.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0
1 2 2 0
2 3 1 0
3 4 2 0
4 6 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 5 1 0
8 10 2 0
7 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
15 18 2 0
16 19 1 0
19 20 1 0
17 21 1 0
21 22 1 0
13 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 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: 447.45Molecular Weight (Monoisotopic): 447.1018AlogP: 4.13#Rotatable Bonds: 9Polar Surface Area: 90.74Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.85CX Basic pKa: ┄CX LogP: 4.02CX LogD: 4.02Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.27Np Likeness Score: -0.48
References 1. Pandey VK, Dwivedi A, Pandey OP, Sengupta SK.. (2008) Organophosphorus derivatives containing isatin-3-hydrazones as chemotherapeutants against fungal pathogens of sugarcane., 56 (22): [PMID:18954075 ] [10.1021/jf801975z ]