UCSF

ZINC01019761

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 14 Yes

Popular Name: 4-(1H-imidazol-1-ylmethyl)benzonitrile 4-(1H-imidazol-1-ylmethyl)benzon…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112809-54-8 , [112809-54-8]

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) 1.34 8.15 -11.78 0 3 0 42 183.214 2 ↓
Mid Mid (pH 6-8) 1.34 8.67 -42.54 1 3 1 43 184.222 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 103 - 104 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H302: Harmful if swallowed; H332: Harmful if inhaled; H312: Harmful in contact with skin Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, s Acros Organics
PUBCHEM_PATENT_ID US5859035 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 372 0.64 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 372 0.64 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7670 0.51 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 7 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 368 0.64 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 371.535229 0.64 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 15 0.78 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 368 0.64 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 371.535229 0.64 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 7670 0.51 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1200 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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