UCSF

ZINC03782599

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 No

Popular Name: Finasteride Finasteride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1217547-06-2 , 98319-26-7 , [98319-26-7]

Other Names:

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide; (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-Butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,1

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide

ster-

steride

17beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one

34202_FLUKA

34202_RIEDEL

4-azaandrost-1-ene-17-carboxamide, N -(1,1-dimethylethyl)-3-oxo-,(5(alpha),17(beta))-

4-azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5alpha, 17beta)-

4-Azaandrost-1-ene-17-carboxamide, N-(1,1-dimethylethyl)-3-oxo-, (5alpha,17beta)-

98319-26-7

98319-26-7; D00321; Finasteride (JAN/USP/INN); Propecia (TN); Proscar (TN)

AB00513901

AC1L1MUF

AC1Q5L2C

Andozac

BPBio1_001027

BRD-K01095011-001-03-5

BRN 4269024

BSPBio_000933

C23H36N2O2

Cahill May Roberts Brand of Finasteride

CCRIS 7438

CHEBI:5062

CHEMBL710

Chibro Proscar

Chibro-Proscar

Chibro-proscar;Finasterida;Finasteridum;Finastid;Finpecia;Propecia;Proscar;Prostide

CID57363

CPD000466304

CPD000466304; FINASTERIDE; 98319-26-7

CPD000466304; FINASTERIDE; SAM001246541

D00321

D018120

DAP000045

DB01216

DB07774

Eucoprost

F1293_SIGMA

FDA

Finasterida

Finasterida [INN-Spanish]

finasterida; finasteride; finasteridum

Finasteride (BAN

Finasteride (USP/INN)

Finasteride [USAN:INN:BAN]

Finasteride-d9

Finasteridum

Finasteridum [INN-Latin]

Finastid

Finpecia

FIT

Frosst Iberica Brand of Finasteride

FT-0082891

HMS1570O15

HMS2051F09

HMS2090G22

HSDB 6793

INN

KS-1058

L-652,931

Lipha Brand of Finasteride

LS-7397

Merck Brand 1 of Finasteride

Merck Brand 2 of Finasteride

Merck Frosst Brand 1 of Finasteride

Merck Frosst Brand 2 of Finasteride

Merck Sharp & Dhome Brand 2 of Finasteride

Merck Sharp & Dohme Brand 1 of Finasteride

MFCD00869737

MFCD07369399

MK 0906

MK 906

MK-0906

MK-906

MK906

MLS000759404

MLS001165768

MLS001424046

MolPort-002-500-272

MSD Brand of Finasteride

MSD Chibropharm Brand of Finasteride

N-(2-Methyl-2-propyl)-3-oxo-4-aza-5-alpha-androst-1-ene-17-beta-carboxamide

N-(2-methyl-2-propyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide

N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-en-17beta-carboxamide

N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide

N/A

NA

Prestwick0_000717

Prestwick1_000717

Prestwick2_000717

Prestwick3_000717

Prodel

Propecia

Propecia (TN)

Propeshia

Proscar

Proscar (TN)

Proscar, Propecia, Finasteride

Prostide

S1197_Selleck

SAM001246541

SMR000466304

SPBio_002854

UNII-57GNO57U7G

USAN

USP)

YM-152

ZINC03782599

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) 4.00 7.36 -13.16 2 4 0 58 372.553 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.98e-03 g/l DrugBank-approved
MP 253 TCI
Target 5-alpha Reductase Selleck Chemicals
Purity 99% Fluorochem
Therapy anti-androgen, alpha-reductase inhibitor SMDC Pharmakon
Indications benign prostatic hyperplasia, male baldness KeyOrganics Bioactives
Indications benign prostatic hyperplasia, male bladness KeyOrganics Bioactives
UniProt Database Links DET2_SOLLC ChEBI
Patent Database Links EP1262177; EP1364659; EP1574499; EP1580194; EP1623741; EP1743656; EP1790653; EP1832576; EP1939204; EP1988098; GB2346142; GB2355456; GB2355457; US2001020038; US2003229092; US2005009845; US2005101646; US2005124621; US2005159420; US2005187267; US2005192310 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00500f NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00500f NIH Clinical Collection via PubChem
Purity USP25 APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
3BHS2-1-E 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.35 Binding ≤ 10μM
3BHS5-1-E 3-beta-hydroxysteroid Dehydrogenase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.35 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.37 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.37 Functional ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.29 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
Z80125-3-O DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other Other 3900 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 150 0.35 Binding ≤ 1μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 150 0.35 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 10 0.41 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 150 0.35 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.28 0.50 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.52 Binding ≤ 1μM
3BHS5_RAT P27364 3-beta-hydroxysteroid Dehydrogenase Type III, Rat 150 0.35 Binding ≤ 10μM
3BHS2_RAT P22072 3-beta-hydroxysteroid Dehydrogenase/delta 5-->4-isomerase Type II, Rat 150 0.35 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 10 0.41 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 150 0.35 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 0.28 0.50 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.52 Binding ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 3900 0.28 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.26 Functional ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 580 0.32 Functional ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 2100 0.29 Functional ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 2 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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