TC OT 39

CAT: 0804-HY-108678-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-108678-01Size:5 mg

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Description

TC OT 39 is a synthetic oxytocin analog, as well as a selective agonist of oxytocin receptor (OXTR, EC50=180 nM) . TC OT 39 is also an Avprla vasopressin receptor antagonist with an Ki value of 330 nM. TC OT 39 exhibits sedative effects in mouse models[1].

CAS Number

479232-57-0

UNSPSC

12352005

Target

Oxytocin Receptor; Vasopressin Receptor

Type

Reference compound

Related Pathways

GPCR/G Protein

Applications

Neuroscience-Neuromodulation

Field of Research

Neurological Disease

Assay Protocol

https://www.medchemexpress.com/tc-ot-39.html

Purity

97.70

Solubility

10 mM in DMSO

Smiles

O=C(N1[C@H](C(N2CCN(C)CCC2)=S)CCC1)NCC3=CC=C(C(N4CC5=C(N(C)N=C5)NC6=CC=CC=C46)=O)C=C3C

Molecular Formula

C32H40N8O2S

Molecular Weight

600.78

References & Citations

[1]Moy SS, et al. Prosocial effects of an oxytocin metabolite, but not synthetic oxytocin receptor agonists, in a mouse model of autism. Neuropharmacology. 2019 Jan;144:301-311.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

V1a Receptor

Chemical Information

(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
PubChem CID	135413563
IUPAC Name	(2S)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
Molecular Formula	C32H40N8O2S
Molecular Weight	600.8
XLogP	3
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	43
Formal Charge	0
Complexity	1020

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)N6CCCN(CC6)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

InChIKey

KSNHHKZYKYNBEI-NDEPHWFRSA-N

Chemical Structure

2D Structure

CAS: 479232-57-0

CID: 135413563

Formula: C32H40N8O2S

MW: 600.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	600.8
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	600.29949372
Monoisotopic Mass	600.29949372
Topological Polar Surface Area	121 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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