UCSF

ZINC00001773

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 25 Yes

Other Names:

(5alpha)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one hydrochloride; 17-(Cyclopropylmethyl)-4,5-alpha-epoxy-3,14-dihydroxy-morphinan-6-one hydrochloride; 17-Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one hydrochloride; C

16590-41-3

16590-41-3; C07253; Naltrexone

16590-41-3; D05113; Naltrexone (USAN/INN); Vivitrol (TN)

16676-29-2

16676-29-2; D02095; Naltrexone hydrochloride (USP); ReVia (TN)

16676-29-2; Naltrexone hydrochloride; Prestwick_348

17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxmorphinan-6-one, (5.alpha.)-

17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one

17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one; 17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one; N-Cyclopropylmethyl-14-hydroxydihydromorphinone; N-Cyclopropylmethylnoroxymorphone; Naltrexone

17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one

3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one

Antaxone

BAN

BIDD:GT0405

BPBio1_000146

BRD-K88172511-310-03-8

BRN 3596648

BSPBio_000132

C07253

CCRIS 3506

Celupan

CHEBI:121459

CHEBI:7465

CHEMBL142

CID5360515

CPD000058767; NALTREXONE HYDROCHLORIDE; SAM002589986

D05113

DAP000379

DB00704

Depade

DNC011358

EINECS 240-649-9

EN-1639A

EN-1639A; EN-1639A [As Hydrochloride]

FDA

HMS2089O11

HS-0002

HSDB 6750

INN

LS-92094

MFCD00069324

MFCD00242996

MLS002153483

MolPort-004-920-221

Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-alpha-epoxy-3,14-dihydroxy-

Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5alpha)-

MorViva

N-Cyclopropylmethyl-14-hydroxydihydromorphinone

N-Cyclopropylmethylnoroxymorphone

N/A

nal-

Nalorex

Naltrel

Naltrexona

Naltrexona [INN-Spanish]

Naltrexone

Naltrexone (BAN

Naltrexone (FDA

Naltrexone (Hydrochloride)

naltrexone (ReVia)

Naltrexone (USAN/INN)

Naltrexone base anhydrous

Naltrexone Depot

Naltrexone Hcl

Naltrexone hydrochloride dihydrate

Naltrexone [Usan:Ban:Inn]

Naltrexone [USAN:INN:BAN]

Naltrexone-d4

Naltrexonum

Naltrexonum [INN-Latin]

Nemexin

PDSP2_000847

Prestwick0_000116

Prestwick1_000116

Prestwick2_000116

Prestwick3_000116

PTI-555

PTI-901

Revia

SMP1_000206

SPBio_002071

Trexal

Trexan

UM-792

UNII-5S6W795CQM

USAN); Naltrexone HCl (FDA

USAN); Naltrexone Hydrochloride (FDA

USP)

Vivitrex

Vivitrol

Vivitrol (TN)

VP-004

XR-NTX

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) 1.35 4.74 -58.23 3 5 1 71 342.415 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.07e+00 g/l DrugBank-approved
Indications antidependency KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0005636A1; EP0107855A1; EP0144341A1; EP0170090A1; EP0250796A2; EP0263968A2; EP0567205A1; EP0850050B1; EP0911334A1; EP0954314A1; US4089855; US4217353; US4477457; US4478840; US4496570; US4668685; US4673679; US4722928; US4990617; US5071985; US5760044; US59 IBM Patent Data
Therapy morphine antagonist SMDC Pharmakon
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : N-3631; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE TO OFF-WHITE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
Target Opioid Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: N-3631; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE TO OFF-WHITE POWDER NIH Clinical Collection via PubChem

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 95 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 22 0.43 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.56 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.52 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 12.27 0.44 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.52 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.1 0.56 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.373 0.53 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.1 0.56 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.52 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.325 0.53 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.265 0.54 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.55 0.52 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.7 0.46 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 0.1 0.56 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.5 0.52 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 12.27 0.44 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 0.373 0.53 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.5 0.52 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.1 0.56 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.1 0.56 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.5 0.52 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.325 0.53 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.265 0.54 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.55 0.52 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5.7 0.46 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 50 0.41 Functional ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 5.44 0.46 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.86 0.49 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.59 0.52 Functional ≤ 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% )