UCSF

ZINC01675288

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: 1-Methyl-1H-indole-2,3-dione 1-Methyl-1H-indole-2,3-dione

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2058-74-4 , [2058-74-4]

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) 0.90 3.98 -10.63 0 3 0 39 161.16 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 129 - 133 Acros Organics
Melting_Point 129-133? Alfa-Aesar
Melting_Point 129-133° Alfa-Aesar
MP 130 - 133 Enamine Building Blocks
MP 130...133 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 5380 0.61 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 5380 0.61 Binding ≤ 10μM
TTHY_HUMAN P02766 Transthyretin, Human 6300 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amyloids
Non-integrin membrane-ECM interactions
Retinoid cycle disease events
Retinoid metabolism and transport
The canonical retinoid cycle in rods (twilight vision)

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

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