IBD Research Resource Center

BioID	bio199360
Name	SHETA-2
ChEMBL ID	CHEMBL7075
Molecular Formula	C20H23N3O2S2
Molecular Weight	401.56
Molecular Weight (Monoisotopic)	401.1232
Type	Small molecule
Max Phase	Phase 1
Target ID	Tar81
Target Name	None
Synonyms	NSC-721689\|NSC-726189\|SHETA-2\|SHETA2
Smiles	CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1
Inchi	InChI=1S/C20H23N3O2S2/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)22-18(26)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,26)
Inchi Key	FWWKIYPMUZVMQG-UHFFFAOYSA-N
Molecular Species	NEUTRAL
Targets	16.0
Bioactivities	36.0
Np Likeness Score	-1.19
Records Key	['15c', 'SHetA2', 'SHetA2; NSC 721689', 'NSC 721689, SHetA2; 1', '5, SHetA2', '1; SHetA2, NSC-721689', 'SHETA-2']
Records Name	['1-(4-Nitro-phenyl)-3-(2,2,4,4-tetramethyl-thiochroman-6-yl)-thiourea', '1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea', '1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea', '1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea', '1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea', '1-(4-nitrophenyl)-3-(2,2,4,4-tetramethylthiochroman-6-yl)thiourea', 'SHETA-2']
Withdrawn Flag	False
Orphan	0