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N-4-(4-Morpholinophenyl)-2,4-dihydroxythiobenzamide ID: ALA2269793
PubChem CID: 136245196
Max Phase: Preclinical
Molecular Formula: C17H18N2O3S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccc(C(=S)Nc2ccc(N3CCOCC3)cc2)c(O)c1
Standard InChI: InChI=1S/C17H18N2O3S/c20-14-5-6-15(16(21)11-14)17(23)18-12-1-3-13(4-2-12)19-7-9-22-10-8-19/h1-6,11,20-21H,7-10H2,(H,18,23)
Standard InChI Key: VVVCTPNAUARSGH-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
18.6165 -9.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6154 -10.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3234 -11.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0331 -10.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0302 -9.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3216 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7414 -11.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9073 -11.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7364 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4457 -9.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7333 -8.7310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.1518 -9.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8595 -9.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5652 -9.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5625 -8.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8483 -8.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1455 -8.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2650 -8.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9746 -8.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6782 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6782 -7.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9686 -7.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2589 -7.4938 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
2 8 1 0
5 9 1 0
9 10 1 0
9 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
18 19 1 0
18 23 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
15 18 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: 330.41Molecular Weight (Monoisotopic): 330.1038AlogP: 2.72#Rotatable Bonds: 3Polar Surface Area: 64.96Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.42CX Basic pKa: 1.23CX LogP: 3.24CX LogD: 3.20Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.75Np Likeness Score: -1.06
References 1. Niewiadomy A, Matysiak J, Fekner Z, Czeczko R. (2006) Synthesis, antifungal activity and SAR of N-substituted and N,N-disubstituted 2,4-dihydroxythiobenzamides, 31 (1): [10.1584/jpestics.31.14 ]