TC OT 39

TC OT 39
Clinical data
ATC code	none;
Identifiers
	IUPAC name (2S)-N-[[4-[(4,10-dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)thioxomethyl]-1-pyrrolidinecarboxamide;
CAS Number	479232-57-0;
ChemSpider	23249746;
UNII	RMV6SD8REW;
CompTox Dashboard (EPA)	DTXSID301031871 ;
Chemical and physical data
Formula	C32H40N8O2S
Molar mass	600.79 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES Cc1cc(ccc1CNC(=O)N2CCC[C@H]2C(=S)N3CCCN(CC3)C)C(=O)N4Cc5cnn(c5Nc6c4cccc6)C;
	InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1; Key:KSNHHKZYKYNBEI-NDEPHWFRSA-N;

TC OT 39 is a non-peptide partial agonist of the oxytocin and vasopressin V₂ receptors (K_i = 147 nM and >1000 nM, respectively) and antagonist of the vasopressin V_1A receptor (K_i = 330 nM).

Clinical data

ATC code	none
Identifiers
IUPAC name (2S)-N-[[4-[(4,10-dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)thioxomethyl]-1-pyrrolidinecarboxamide
CAS Number	479232-57-0
ChemSpider	23249746
UNII	RMV6SD8REW
CompTox Dashboard (EPA)	DTXSID301031871
Chemical and physical data
Formula	C₃₂H₄₀N₈O₂S
Molar mass	600.79 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES Cc1cc(ccc1CNC(=O)N2CCC[C@H]2C(=S)N3CCCN(CC3)C)C(=O)N4Cc5cnn(c5Nc6c4cccc6)C
InChI InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1 Key:KSNHHKZYKYNBEI-NDEPHWFRSA-N