THIOBROMADOL

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H26BrNOS
Molecular Weight	408.396
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

CN(C)[C@]1(CC[C@@](O)(CCC2=CC=CS2)CC1)C3=CC=C(Br)C=C3

InChI

InChIKey=XRDNIYBVNZLPJE-MXVIHJGJSA-N

InChI=1S/C20H26BrNOS/c1-22(2)20(16-5-7-17(21)8-6-16)13-11-19(23,12-14-20)10-9-18-4-3-15-24-18/h3-8,15,23H,9-14H2,1-2H3/t19-,20-

HIDE SMILES / InChI

Molecular Formula	C20H26BrNOS
Molecular Weight	408.396
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical
Record UNII	D343S4VX5G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THIOBROMADOL

Common Name

English

CYCLOHEXANOL, 4-(4-BROMOPHENYL)-4-(DIMETHYLAMINO)-1-(2-(2-THIENYL)ETHYL)-, TRANS-

Systematic Name

English

C-8813

Code

English

TRANS-4-(4-BROMOPHENYL)-4-(DIMETHYLAMINO)-1-(2-(2-THIENYL)ETHYL)CYCLOHEXANOL

Systematic Name

English

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Code System

Code

Type

Description

PUBCHEM

11058633

PRIMARY

FDA UNII

D343S4VX5G

PRIMARY

WIKIPEDIA

C-8813

PRIMARY

CAS

616898-54-5

PRIMARY

EPA CompTox

DTXSID90101841

PRIMARY

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Related Record

Type

Details


					EV0PWK6TT6

DELTA-TYPE OPIOID RECEPTOR

TARGET -> AGONIST

Comments:

In the MVD, C8813 could inhibit the electrically induced contraction, but weaker than in the GPI. Moreover, this inhibitory effect could antagonized by the δ-opioid receptor antagonist ICI174864. These results indicated C8813 also acted on δ-opioid receptor but less potent than on μ-opioid receptor.

Amount:

3.24 NANOMOLAR (average)


					2BJ58BX78W

KAPPA-TYPE OPIOID RECEPTOR

OFF TARGET->NON-INHIBITOR

Amount:

[<1000] NANOMOLAR (average)


					1PE72K8X46

MU-TYPE OPIOID RECEPTOR

TARGET -> AGONIST

Comments:

In mouse hot plate test, the antinociceptive ED50 of C8813 was 11.5 μg/kg, being 591 times and 3.4 times more potent than morphine and fentanyl respectively.

Qualification:

Ki

Amount:

1.37 NANOMOLAR (average)

Showing 1 to 3 of 3 entries

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