UCSF

ZINC00155671

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: 1-benzyl-4-cyano-4-phenylpiperidine hydrochloride 1-benzyl-4-cyano-4-phenylpiperid…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 56243-25-5 , 71258-18-9 , [171258-18-9] , [71258-18-9]

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) 3.59 3.23 -44.91 1 2 1 28 277.391 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 257 - 261 Acros Organics
Melting_Point 261-264? Alfa-Aesar
Melting_Point 261-264° Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H332: Harmful if inhaled; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5900 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.41 0.63 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 5900 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.41 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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