UCSF

ZINC02007678

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 26 Yes

Popular Name: Methadyl Acetate Methadyl Acetate

Find On: PubMed — Wikipedia — Google

CAS Number: 509-74-0

Other Names:

(R,S)-4-Dimethylamino-1-ethyl-2,2-diphenylpentyl acetat

(R,S)-4-Dimethylamino-1-ethyl-2,2-diphenylpentyl acetat; 1-Ethyl-4-dimethylamino-2,2-diphenylpentylacetat; 3-Acetoxy-6-dimethylamino-4,4-diphenylheptane; 6-(Dimethylamino)-4,4-Diphenyl-3-Heptanol Acetate; 6-(Dimethylamino)-4,4-diphenyl-3-heptanol acetate

adol

1-Ethyl-4-dimethylamino-2,2-diphenylpentylacetat

3-Acetoxy-6-dimethylamino-4,4-diphenylheptane

4-(Dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate

4-Acetoxy-N,N-dimethyl-3-diphenyl-1-methylhexylamine hydrochloride; Acetic acid, (4-(dimethylamino)-2,2-diphenyl-1-ethyl)pentyl ester, hydrochloride; Aceylmethadol hydrochloride; Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, ace

509-74-0

509-74-0; Acetylmethadol (INN); D04973; Methadyl acetate (USAN)

6-(Dimethylamino)-4,4-Diphenyl-3-Heptanol Acetate

6-(Dimethylamino)-4,4-diphenyl-3-heptanol acetate (ester)

AC1L1VDA

Acemethadone

Acetilmetadol

Acetilmetadol [inn-spanish]

Acetilmetadol [inn-spanish];Acetylmethadol;Acetylmethadolum [inn-latin];Betamethadol

Acetylmethadol

Acetylmethadol (BAN

Acetylmethadol (INN)

Acetylmethadolum

Acetylmethadolum [inn-latin]

ALPHACETYLMETHADOL

Amidolacetate

Benzeneethanol, .beta.-[2-(dimethylamino)propyl]-.alpha.-ethyl-.beta.-phenyl-, acetate

Benzeneethanol, .beta.-[2-(dimethylamino)propyl]-.alpha.-ethyl-.beta.-phenyl-, acetate (ester), [S-(R*,R*)]-

Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, acetate (ester)

Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, acetate (ester), hydrochloride, (S-(R*,S*))-; LS-30283; beta-l-Acetylmethadol hydrochloride

Betacetylmethadol

Betacetylmethadol (BAN

Betamethadol

CHEBI:385936

CHEMBL170179

CID10517

D04973

DAP001137

DB01433

DCF

DEA No. 9601

EINECS 208-103-4

INN)

L000758

Levamethadyl

LS-175186

LS-74433

LS-74434

LS-74435

LS-74436

LS-74437

LS-74439

Methadyl acetate (USAN)

Methadyl acetate [USAN:BAN]

MolPort-004-285-886

N-LAMM

race-Acetylmethadol

[6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate

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) 5.14 5.48 -31.06 1 3 1 30 354.514 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.79e-03 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0608893A1; EP1003494A1; US4126684; US5321012; US5556838; US5654281; US6008258; WO1998031358A1 IBM Patent Data

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 450 0.34 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.2 0.48 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.2 0.48 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.2 0.48 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.2 0.48 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.2 0.48 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.2 0.48 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.2 0.48 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.2 0.48 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% )