LIT-001

• CAT Number: I017623
• CAS Number: 2245072-21-1
• Molecular Formula: C30H34F3N7O4S
• Molecular Weight: 645.70
• Purity: ≥95%
• Synonyms: (2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• InChI: InChI=1S/C28H33N7O2S.C2HF3O2/c1-18-14-19(11-12-20(18)15-29-28(37)34-13-7-10-24(34)27(38)32(2)3)26(36)35-17-21-16-30-33(4)25(21)31-22-8-5-6-9-23(22)35;3-2(4,5)1(6)7/h5-6,8-9,11-12,14,16,24,31H,7,10,13,15,17H2,1-4H3,(H,29,37);(H,6,7)/t24-;/m0./s1
• InChIKey: BZHSRXWFCSEPQQ-JIDHJSLPSA-N
• SMILES: CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N(C)C.C(=O)(C(F)(F)F)O

LIT-001(CAT: I017623) is the first reported nonpeptide oxytocin receptor (OT-R) agonist, showing an EC₅₀ of 55 nM and Ki_ii​ of 226 nM. It acts as a nonbiased OT-R agonist, activating both major receptor signaling pathways without preference. At higher concentrations, it exhibits only minor off-target effects—antagonism at V1a and agonism at V1b receptors. In preclinical studies, LIT-001 (10–20 mg/kg, i.p.) alleviates core symptoms of autism spectrum disorder (ASD) by improving social interaction in mouse models. As a pioneering small-molecule OT-R agonist, LIT-001 provides a valuable tool for studying oxytocin biology and exploring novel therapies for neuropsychiatric disorders.