UCSF

ZINC00054567

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 No

Popular Name: Anisindione Anisindione

Find On: PubMed — Wikipedia — Google

CAS Numbers: 117-37-3 , [117-37-3]

Other Names:

1,3-Indandione, 2-(p-methoxyphenyl)-

1,3-Indandione, 2-(p-methoxyphenyl)-; 1,3-Indanedione, 2-(4-methoxyphenyl)-; 1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)-; 2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione; 2-(4-Methoxyphenyl)indan-1,3-dione; 2-(p-Methoxyphenyl)-1,3-indandione; 2-(p-Methoxyph

1,3-Indanedione, 2-(4-methoxyphenyl)-

117-37-3

117-37-3; Anisindione (INN); D07457; Miradon (TN)

1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)-

2- p -Anisyl-1,3-indanedione

2-(4-Methoxy-phenyl)-indan-1,3-dione

2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione

2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione; 2-(4-Methoxyphenyl)indan-1,3-dione; 2-(p-Methoxyphenyl)-1,3-indandione; 2-(p-Methoxyphenyl)indane-1,3-dione; 2-p-Anisyl-1,3-indandione; 2-para-Anisyl-1,3-indandione; Anisin indandione

2-(4-Methoxyphenyl)indan-1,3-dione

2-(4-methoxyphenyl)indane-1,3-dione

2-(4-methoxyphenyl)indene-1,3-dione

2-(p-Methoxyphenyl)-1,3-indandione

2-(p-Methoxyphenyl)indane-1,3-dione

2-p-Anisyl-1,3-indandione

2-para-Anisyl-1,3-indandione

2-[4-(methyloxy)phenyl]-1H-indene-1,3(2H)-dione

3-08-00-02931 (Beilstein Handbook Reference)

A2429/0102869

AC1L1D53

AKOS000987728

Anisin indandione

Anisindiona

Anisindiona [INN-Spanish]

anisindiona; anisindione; anisindionum

Anisindione (BAN

Anisindione (INN)

Anisindione (MI

Anisindione [INN:BAN]

Anisindionum

Anisindionum [INN-Latin]

BAN

Bio-0735

BRN 1880681

BSPBio_002910

C16H12O3

CHEBI:133809

CHEMBL712

CID2197

D07457

DAP001274

DB01125

DivK1c_000336

EINECS 204-186-6

FDA

HMS1921L18

HMS2092F04

HMS501A18

HSDB 3205

IDI1_000336

INN

INN)

KBio1_000336

KBio2_001835

KBio2_004403

KBio2_006971

KBio3_002410

KBioGR_000986

KBioSS_001835

LS-81215

METHOXYPHENYLINDENEDION

MFCD00176194

MI

Miradon

Miradon (TN)

Miradon

MLS000554135

MLS001201835

MolPort-002-318-562

NCGC00094969-01

NCGC00094969-02

NCGC00094969-03

NF

NF)

NINDS_000336

Oprea1_729452

QB-6924

SMR000146452

SPBio_000414

SPE 2792

SPECTRUM1502198

Spectrum2_000427

Spectrum3_001525

Spectrum4_000723

Spectrum5_000960

Spectrum_001355

SR-01000642873-1

STK363125

Unidone

UNII-S747T1ERAJ

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) 3.60 7.4 -44.28 0 3 -1 49 251.261 2 ↓
Lo Low (pH 4.5-6) 2.92 7.4 -9.3 0 3 0 43 252.269 2 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
ALOGPS_SOLUBILITY 1.28e-02 g/l DrugBank-approved
Purity 95% Fluorochem
Therapy anticoagulant SMDC Iconix
mechanism Clotting-factors IBScreen Bioactives
mechanism Depletes clotting-factor-IX IBScreen Bioactives
mechanism Depletes clotting-factor-VII IBScreen Bioactives
mechanism Depletes clotting-factor-X IBScreen Bioactives
mechanism Depletes prothrombin IBScreen Bioactives
mechanism Interferes with synthesis of vitamin-K-dependent IBScreen Bioactives
Warnings IRRITANT Matrix Scientific
biological_use Orally active anticoagulant IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 9100 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 9100 0.37 Binding ≤ 10μM

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