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NA ID: ALA4167533
PubChem CID: 10992857
Max Phase: Preclinical
Molecular Formula: C16H20N6O2S2
Molecular Weight: 392.51
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C16H20N6O2S2/c17-26(23,24)21-12-3-7-22(8-4-12)10-11-1-2-14-13(9-11)20-15-16(25-14)19-6-5-18-15/h1-2,5-6,9,12,21H,3-4,7-8,10H2,(H,18,20)(H2,17,23,24)
Standard InChI Key: BFNRCVFYTIAFOT-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
35.3944 -23.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5698 -23.4714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34.9821 -24.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.1457 -21.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1446 -22.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8590 -22.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8572 -21.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5722 -21.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5711 -22.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2837 -22.6595 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40.2860 -21.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.9984 -21.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0014 -22.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7215 -22.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.4392 -22.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4321 -21.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7113 -20.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.4315 -21.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7175 -21.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.0053 -21.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2935 -21.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2894 -22.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0035 -22.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7215 -22.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5739 -22.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8554 -23.8836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
8 11 1 0
9 10 1 0
10 13 1 0
12 11 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
4 18 1 0
18 19 1 0
19 20 1 0
19 24 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 2 1 0
2 26 1 0
M END Associated Targets(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: 392.51Molecular Weight (Monoisotopic): 392.1089AlogP: 1.44#Rotatable Bonds: 4Polar Surface Area: 113.24Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.15CX Basic pKa: 7.18CX LogP: 0.39CX LogD: 0.19Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.62Np Likeness Score: -1.47
References 1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245 ] [10.1016/j.ejmech.2017.07.009 ]