| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 29 | Yes |
Popular Name: BICALUTAMIDE BICALUTAMIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113299-38-0 , 113299-40-4 , 1185035-71-5 , 90357-06-5 , [113299-40-4] , [90357-06-5]
(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide
4'-cyano-3-(4-fluorophenylsulfonyl)-2-hydroxy-2-methyl-3'-(trifluoromethyl)propionanilide
90357-06-5; Bicalutamide (JAN/USP/INN); Casodex (TN); D00961
90357-06-5; Bicalutamide; C08160
AstraZeneca brand of bicalutamide
bicalutamida; bicalutamide; bicalutamidum
BICALUTAMIDE; CPD000466329; SAM001246612
Casodex, Cosudex, Calutide, Kalumid, Bicalutamide
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-
Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-,
| 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) | 2.15 | 4.05 | -16.95 | 2 | 6 | 0 | 107 | 430.379 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.28e-03 g/l | DrugBank-approved |
| Target | Androgen Receptor, P450 | Selleck Chemicals |
| mechanism | Antiandrogen | IBScreen Bioactives |
| biological_use | Antiandrogen investigated for the treatment of advanced prostate cancer | ZereneX Building Blocks |
| mechanism | Antiandrogen | ZereneX Building Blocks |
| Therapy | antineoplastic | SMDC Iconix |
| Patent Database Links | EP1364659; EP1550720; EP1719527; EP1738759; EP1767533; EP1772452; EP1803454; EP1808163; EP1813609; EP1832576; EP1889610; EP1988098; US2001020038; US2004063782; US2004254182; US2005009845; US2005020675; US2005049263; US2005101646; US2005124614; US200512462 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02002b | NIH Clinical Collection via PubChem |
| mechanism | Prevent the action of androgens by blocking the receptors for androgens on the cells of tissues, for example, the cells of the prostate gland | IBScreen Bioactives |
| Indications | prostate cancer | KeyOrganics Bioactives |
| Indications | prostate cancer, hirsutism | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02002b | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR-4-E | Androgen Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 11 | 0.38 | Binding ≤ 10μM |
| ANDR-4-E | Androgen Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 670 | 0.30 | Binding ≤ 10μM |
| PRGR-2-E | Progesterone Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7200 | 0.25 | Binding ≤ 10μM |
| Q5EM59-1-E | Androgen Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 940 | 0.29 | Binding ≤ 10μM |
| ANDR-3-E | Androgen Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 270 | 0.32 | Functional ≤ 10μM |
| ANDR-3-E | Androgen Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 890 | 0.29 | Functional ≤ 10μM |
| PRGR-1-E | Progesterone Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1819 | 0.28 | Functional ≤ 10μM |
| Z80243-1-O | MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 173 | 0.33 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 870 | 0.29 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 1000 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR_MOUSE | P19091 | Androgen Receptor, Mouse | 670 | 0.30 | Binding ≤ 1μM |
| ANDR_RAT | P15207 | Androgen Receptor, Rat | 14 | 0.38 | Binding ≤ 1μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 117 | 0.33 | Binding ≤ 1μM |
| Q5EM59_BOVIN | Q5EM59 | Androgen Receptor, Bovin | 940 | 0.29 | Binding ≤ 1μM |
| Q5EM59_BOVIN | Q5EM59 | Androgen Receptor, Bovin | 940 | 0.29 | Binding ≤ 10μM |
| ANDR_MOUSE | P19091 | Androgen Receptor, Mouse | 670 | 0.30 | Binding ≤ 10μM |
| ANDR_RAT | P15207 | Androgen Receptor, Rat | 1300 | 0.28 | Binding ≤ 10μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 117 | 0.33 | Binding ≤ 10μM |
| PRGR_RAT | Q63449 | Progesterone Receptor, Rat | 7200 | 0.25 | Binding ≤ 10μM |
| PRGR_RABIT | P06186 | Progesterone Receptor, Rabit | 5600 | 0.25 | Binding ≤ 10μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 140 | 0.33 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 1000 | 0.29 | Functional ≤ 10μM |
| Z80243 | Z80243 | MDA-MB-453 (Breast Adenocarcinoma Cells) | 173 | 0.33 | Functional ≤ 10μM |
| PRGR_HUMAN | P06401 | Progesterone Receptor, Human | 1819 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
