UCSF

ZINC04692811

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 29th, 2005 11 Yes

Popular Name: 4-Phenylimidazole 4-Phenylimidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 670-95-1 , [670-95-1]

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) 1.60 5.68 -6.86 1 2 0 29 144.177 1 ↓
Mid Mid (pH 6-8) 1.60 6.19 -35.27 2 2 1 30 145.185 1 ↓
Mid Mid (pH 6-8) 1.60 6.18 -35.21 2 2 1 30 145.185 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 128 - 131 Acros Organics
MP 128-131° Oakwood Chemical
Melting_Point 143-145? Alfa-Aesar
Melting_Point 143-145° Alfa-Aesar
MP 146 TCI
ALOGPS_SOLUBILITY 2.89e+01 g/l DrugBank-experimental
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0625507A2; EP0625507B1; EP0807114A1; EP0866367A3; EP0952157A1; EP0988308A1; US4241168; US4791048; US4820623; US4840877; US4880725; US4952485; US5025031; US5091293; US5192785; US5194446; US5273993; US5360700; US5554630; US5554632; US5621010; US6162794; W IBM Patent Data
PUBCHEM_PATENT_ID EP0680967B1; US6034250; US6100404; WO1996003388A1; WO1997027181A1 IBM Patent Data
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
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
PUBCHEM_PATENT_ID US6020349 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-4-E Indoleamine 2,3-dioxygenase 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 4400 0.68 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 1300 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 4400 0.68 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 1300 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Tryptophan catabolism

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