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SML2117

TCS-1102

≥98% (HPLC)

Synonym(s):

BBAC, (2S)-N-[1,1′-Biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl]-2-pyrrolidinecarboxamide, DORA-1, N-(1,1′-Biphenyl-2-yl)-1-{[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl}-L-prolinamide, TCS 1102, TCS1102, (2S)-N-[1,1′-Biphenyl]-2-yl-1-[2-[(1-methyl-1H-benzimidazol-2-yl)thio]acetyl]-2-pyrrolidinecarboxamide

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About This Item

Empirical Formula (Hill Notation):
C27H26N4O2S
CAS Number:
916141-36-1
Molecular Weight:
470.59
UNSPSC Code:
12352200
MDL number:
MFCD18086894
Assay:
≥98% (HPLC)
Form:
powder
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assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

SMILES string

CN1C2=CC=CC=C2N=C1SCC(N3CCC[C@H]3C(NC4=CC=CC=C4C5=CC=CC=C5)=O)=O

InChI

1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1

InChI key

YSBGRVXJEMSEQY-DEOSSOPVSA-N

Biochem/physiol Actions

TCS-1102 (DORA-1) is a high-affinity (Ki = 3 nM against [3H]-TCS-1102 for binding hOX1R and Ki = 0.2 nM against [3H]-pyrrolylphenyl analog for binding hOX2R) dual orexin receptor antagonist (DORA) that potently inhibits calcium mobilization in hOX1R & hOX2R CHO transfectants (IC50 = 17 & 4 nM, respectively). TCS-1102 promotes sleep (50-100 mg/kg p.o.), decreases fear/anxiety (10-20 mg/kg i.p.), and inhibits ADL-orexin B peptide-induced locomotion (by 56%/74%/100% with 15/50/100 mg/kg i.p. 30 min before ADL-XB ICV injection) with good pharmacokinetic properties, brain penetration (Brain/plasma conc. = 2.37 μM/3.50 μM 3 hrs post 100 mg/kg i.p.), and oral availability (Cmax/AUC(0–24h) = 1.21 μM/6.8 μM h and 3.01 μM/12.5 μM h, respectively post 50 and 100 mg/kg p.o. dosage) in rats in vivo.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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