UCSF

ZINC01542199

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 25 Yes

Popular Name: Tazarotene Tazarotene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 118292-40-3 , [118292-40-3]

Other Names:

arot-

arotene

118292-40-3

118292-40-3; Avage (TN); D01132; Fabior (TN); Tazarotene (JAN/USAN/INN); Tazorac (TN)

118292-40-3; C12531; Tazarotene

3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester

3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester; 3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-,ethyl ester; AGN 190168; AGN-190168; C21H21NO2S; Ethyl 6-((

3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-,ethyl ester

6-(4,4-Dimethyl-thiochroman-6-ylethynyl)-nicotinic acid ethyl ester

AC-755

AC1L1K88

AGN 190168

AGN-190168

Avage

Avage (TN)

Avage; Tazorac; Zorac

BAN

BIDD:GT0293

C086827

C12531

C21H21NO2S

CD-5789

CHEBI:32184

CHEMBL1657

CID5381

D01132

DAP000462

DB00799

Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate

ethyl 6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate

ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate

ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate

Ethyl6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate

Fabior

FDA

I14-1992

INN

LS-130838

MFCD00867628

MolPort-005-932-693

NA

NCGC00167525-01

QA-8679

S1569_Selleck

S1684_Selleck

Suretin

Tazarotene (Avage)

Tazarotene (BAN

Tazarotene (FDA

Tazarotene (JAN/USAN/INN)

Tazarotene [USAN:INN]

tazarotene; tazaroteno; tazarotenum

tazaroteno

tazarotenum

Tazorac

Tazorac, Avage, Zora

Tazorac, Avage, Zora, Tazarotene

Tazoral

UNII-81BDR9Y8PS

USAN)

ZINC01542199

Zorac

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 12.41 -7.52 0 3 0 39 351.471 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.50e-04 g/l DrugBank-approved
Purity 95% Fluorochem
Indications acne, psoriasis KeyOrganics Bioactives
Patent Database Links EP1685843; EP1688161; EP1700855; EP1958613; EP1958639; US2007189977; US2007190043; US2007196323; US2007196452; US2007196453; US2007196459; US2007203080; US2007207222; US2007248658; US2007249713; US2007259013; US2008292585; WO2005003125; WO2005123713; WO20 ChEBI
UniProt Database Links HRSL4_HUMAN; RARR2_CRIGR; RARR2_HUMAN; TIG1_HUMAN ChEBI
Target Others Selleck Chemicals
Target Retinoid Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.40 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 63 0.40 Binding ≤ 1μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.8 0.51 Binding ≤ 1μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 40 0.41 Binding ≤ 1μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 63 0.40 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 0.8 0.51 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 40 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )