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Chemical structure of LIT-001

GC38922

LIT-001

Also known as (2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

LIT-001 is the first nonpeptide oxytocin receptor (OT-R) agonist (EC50=55 nM; Ki=226 nM)

ChemicalCAS2245072-21-1MW645.7FormulaC30H34F3N7O4S
CAS number
2245072-21-1
Molecular weight
645.7
Formula
C30H34F3N7O4S
Solubility
DMSO： 250 mg/mL (387·18 mM)
InChIKey
BZHSRXWFCSEPQQ-JIDHJSLPSA-N
Catalogue number
GC38922
Brand
GLPBIO
Computed properties PubChem CID 145711713 · TPSA 155 Ų · H-bond donors 3 · H-bond acceptors 10
TPSA
155 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
4
Heavy atoms
45

SMILES CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCC[C@H]5C(=S)N(C)C.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 145711713), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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Pricing
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Documents
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