UCSF

ZINC05029557

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 17th, 2006 28 No

Popular Name: MEDROXYPROGESTERONE ACETATE MEDROXYPROGESTERONE ACETATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 71-58-9 , [71-58-9]

Other Names:

(6-alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione; (6-alpha)-Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-; 17-Acetoxy-6-alpha-methylprogesterone; 17-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione acetate; 17-alpha-Acetoxy-6-alpha-methylpregn-4-ene-3

(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione; 17-Acetoxy-6alpha-methylprogesterone; 17alpha-Hydroxy-6alpha-methylprogesterone acetate; 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 6alpha-Methyl

(6alpha,9xi,14xi)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate

gest-

ster-

17-Acetoxy-6-methylprogesterone; 17-Hydroxy-6-methylpregn-4-ene-3,20-dione acetate; 6alpha-Methyl-17-acetoxy progesterone; 6alpha-Methyl-17alpha-acetoxyprogesterone; C24H34O4; LS-118714; Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-; Pregn-4-ene-3,20-d

6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 71-58-9; C08150; Medroxyprogesterone acetate

71-58-9; D00951; Depo-provera (TN); Depo-subq provera 104 (TN); Medroxyprogesterone acetate (JAN/USP); Provera (TN)

Acetic acid (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester

Amen

CPD000653524; Depo-provera; Medroxyprogesterone 17-acetate; SAM002564220

CPD000653524; Medroxyprogesterone 17-acetate; SAM002564220

Curretab

Cycrin

Depo-Provera

Ethinyl Estradiol mixture with medroxyprogesterone acetate; Ethinylestradiol and medroxyprogesterone acetate; LS-118626; Medroxyprogesterone acetate and ethinylestradiol; Nogest; Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6-alpha)-, mixt. with (17

FDA)

INN)

INN); Medroxyprogesterone acetate (FDA

INN); Medroxyprogesterone Acetate (JAN

JAN

Medroxy progesterone acetate

Medroxyprogesone acetate

Medroxyprogesterone

Medroxyprogesterone (acetate)

Medroxyprogesterone (BAN

Medroxyprogesterone 17-acetate

Medroxyprogesterone 17-acetate, MPA

Medroxyprogesterone Acetate

Medroxyprogesterone Acetate (FDA

MFCD00010483

MFCD06407601

Provera

USP

USP)

USP); Medroxyprogesterone (BAN

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 4.04 11.72 -14.72 0 4 0 60 386.532 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Used as an injectable contraceptive ZereneX Building Blocks
Purity 97% APIChem
Patent Database Links EP1535618; EP1537858; EP1538164; EP1580188; EP1717247; EP1800666; EP1857110; EP1862167; EP1900742; EP1946777; EP1990342; US2002028799; US2005054656; US2005130980; US2005131005; US2005165039; US2005176772; US2005187267; US2006014755; US2006035945; US200603 ChEBI
Target Estrogen/progestogen Receptor Selleck Chemicals
mechanism Gonadotropin secretion inhibitor IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-2594; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
mechanism Progestogen IBScreen Bioactives IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-2594; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
biological_use Used as an injectable contraceptive IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 924 0.30 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 924 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1197 0.30 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.41 Functional ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.41 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 924 0.30 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1197 0.30 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1197 0.30 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.45 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.25 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 11 0.40 Binding ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_MOUSE P19091 Androgen Receptor, Mouse 6.1 0.41 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.9 0.43 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 924 0.30 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 924 0.30 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 13.2 0.39 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.34 0.47 Binding ≤ 1μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 10.8 0.40 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.9 0.43 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 6.1 0.41 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 924 0.30 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 924 0.30 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 13.2 0.39 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1197 0.30 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.34 0.47 Binding ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 10.8 0.40 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 6.1 0.41 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 924 0.30 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 924 0.30 Functional ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.40 Functional ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1197 0.30 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.15 0.49 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 0.1 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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

No pre-computed analogs available. Try a structural similarity search.