UCSF

ZINC03802417

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 31 Yes

Popular Name: Alvimopan Alvimopan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 156053-89-3 , 170098-38-1 , [156053-89-3]

Other Names:

(((2S)-2-(((3R,4R)-4-(3-Hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)methyl)-3-phenylpropanoyl)amino)acetic acid dihydrate; ADL 8-2698; Alvimopan [USAN]; Alvimopan hydrate; Entereg; Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)

156053-89-3

170098-38-1 (dihydrate)

170098-38-1; Alvimopan (USAN); Alvimopan dihydrate; D02878; Entereg (TN)

2-((S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid

2-[[ -2-benzyl-3-[ -4- -3,4-dimethyl-1-piperidyl]propanoyl]amino]aceticaciddihydrate

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid

AC1NUQN6

ADL 8-2698

ADL-8-2698

Alvimopan (BAN

Alvimopan 2-hydrate

Alvimopan anhydrous

Alvimopan dihydrate

Alvimopan hydrate

CHEMBL270190

CID5488548

DAP001140

DB06274

Entereg

Entrareg

FDA

Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-

Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-

Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl

Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,hydrate (1:2)

I06-1921

INN

LY 246736

LY-246736 dihydrate

LY246736

MFCD09838268

MFCD26142939

trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine

UNII-Q153V49P3Z

USAN)

]-, [3R-[1(S*),3.alpha.,4.alpha.]]-

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) 2.55 -0.47 -73.04 3 6 0 93 424.541 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.34e-03 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12 0.36 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4.4 0.38 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 100 0.32 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.47 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.89 0.41 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12 0.36 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4.4 0.38 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 100 0.32 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.47 0.42 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.89 0.41 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% )