Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C25H33N3O4S |
| Molecular Weight | 471.612 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
OC(=O)CCC1=CSC(NC(=O)C2=CC3=C(CCCCCC3)N(CC4CCCCC4)C2=O)=N1
InChI
InChIKey=SYBONVBDFTYUQP-UHFFFAOYSA-N
InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31)
| Molecular Formula | C25H33N3O4S |
| Molecular Weight | 471.612 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 10:36:23 UTC 2023
by
admin
on
Sat Dec 16 10:36:23 UTC 2023
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| Record UNII |
NVJ8QDQ4QW
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| Record Status |
Validated (UNII)
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| Record Version |
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885490-15-3
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S-444,823
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DTXSID001030400
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57387465
Created by
admin on Sat Dec 16 10:36:23 UTC 2023 , Edited by admin on Sat Dec 16 10:36:23 UTC 2023
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NVJ8QDQ4QW
Created by
admin on Sat Dec 16 10:36:23 UTC 2023 , Edited by admin on Sat Dec 16 10:36:23 UTC 2023
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| Related Record | Type | Details | ||
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ACTIVE MOIETY |
Among them, compounds 19 and 21 showed potent affinities for CB receptors and displayed the strong inhibition of scratching induced by compound 48/80 without CNS side effects caused from activating CB1 receptor. These efforts led to the discovery of clinical candidate 21, S-444823, as the agent for atopic diseases. Following data is for S-444823:
Kia (hCB1) = 580(nM);
Kia (hCB2) = 18(nM);
IC50 = 454(nM)for CB1(cAMP)b;
IC50 = 15(nM) for CB2(cAMP)b
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ACTIVE MOIETY |
Originator: Shionogi; Class: Antipruritic, Skin disorder therapy; Mechanism of Action: Cannabinoid receptor agonist; Highest Development Phase: Discontinued for Atopic dermatitis; Most Recent Event: 01 Jan 2010 Phase-II clinical trials in Atopic dermatitis in Japan (Topical) (JapicCTI100996)
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