UCSF

ZINC00000941

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 Yes

Popular Name: ANASTROZOLE ANASTROZOLE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 120511-73-1 , [120511-73-1]

Other Names:

rozole

.alpha.,alpha.,.alpha.',.alpha.'-tetramethyl-5(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile

1,3-benzenediacetonitrile, a, a, a', a'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)

1,3-Benzenediacetonitrile, alpha,alpha,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-

1,3-Benzenediacetonitrile, alpha,alpha,alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-; 1,3-benzenediacetonitrile, a, a, a', a'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl); 2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropion

1,3-Benzenediacetonitrile,.alpha.,alpha.,alpha.',.alpha.'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-

120511-73-1

120511-73-1; Anastrozole (JAN/USAN/INN); Arimidex (TN); D00960

120511-73-1; Anastrozole; C08159

2,2'-(5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene)bis(2-methylpropionitrile)

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)

2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

AC-4234

AC1L1D49

alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile

Anastrazole

Anastrole

Anastrozol

Anastrozol; Anastrozole; alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile

Anastrozole

Anastrozole (BAN

Anastrozole (JAN/USAN/INN)

Anastrozole [USAN:INN:BAN]

ANASTROZOLE; CPD000466301; SAM001246525

Arimidex

Arimidex (TN)

Arimidex (Zeneca)

Arimidex, Anastrozole

Asiolex

Astra brand of anastrozole

AstraZeneca brand of anastrozole

C08159

C090450

C17H19N5

CHEBI:2704

CHEMBL1399

CID2187

CPD000466301

CPD000466301; ANASTROZOLE

D00960

DAP000627

DB01217

FDA

HMS2052M11

HMS2089N10

HSDB 7462

I06-0021

ICI D1033

ICI-D 1033

ICI-D1033

ICI-D1033; ZD-1033

INN

LS-29563

MFCD00866298

MLS000759396

MLS001424217

MolPort-005-933-078

NCGC00164619-01

NSC719344

S1188_Selleck

SAM001246525

SBB066057

SMR000466301

UNII-2Z07MYW1AZ

USAN)

ZD 1033

ZD-1033

ZD1033

Zeneca brand of anastrozole

Zeneca ZD 1033

ZINC00000941

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) 2.85 11.46 -17.13 0 5 0 78 293.374 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.61e-02 g/l DrugBank-approved
Purity 97% Fluorochem
Purity 98.5% APIChem
Therapy antineoplastic SMDC Iconix
Target Aromatase Selleck Chemicals
Indications breast cancer KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP05647a NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP05647a NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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