UCSF

ZINC01530707

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 23 Yes

Popular Name: Methadone Methadone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1095-90-5 , 65928-58-7 , 76-99-3

Other Names:

(+)-Methadone

(+)-Methadone hydrochloride; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (+)-; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (S)- (8CI,9CI); LS-74490; d-Amidone hydrochloride; d-Dolophine hydrochloride; d-Methadone hydrochl

(+-)-Methadone

(+-)-Methadone hydrochloride; (+-)-Tussal; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (+-)-; 4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride; 6-(Dimethylamino)-4,4-diphe

(+-)-methadone hydrochloride; Algolysin; DL-Methadone hydrochloride; Phenadone hydrochloride

(+-)-methadone; 6-Dimethylamino-4,4-diphenyl-3-heptanone; dl-Methadone

(+/-)-Methadone

(+/-)-Methadone hydrochloride

(+/-)-Methadone;(+/-)-Methadone hydrochloride;DL-Methadone hydrochloride;Dl-Methadone;Methadon;Methadone HCL;Methadone hydrochloride;Phenadone hydrochloride

(+/-)-Methadone;(+/-)-Methadone hydrochloride;Dl-Methadone;DL-Methadone hydrochloride;Methadon;Methadone HCL;Methadone hydrochloride;Phenadone hydrochloride

(+/-)-Tussal

(-)-(R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanone

(-)-Methadone

(6R)-Methadone

(R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanone

(R)-6-(Dimethylamino)-4,4-diphenyl-3-hetpanone

(S)-6-(Dimethylamino)-4,4-diphenyl-3-heptanone

1,1-Diphenyl-1-(2-dimethylaminopropyl)-2-butanone hydrochloride; 4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride; 6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride; 6-Dimethylamino-4,4-diphenyl-3-heptanone.HCl; Adanon; Adolan; Algicon; Algidon

1095-90-5 (hydrochloride)

1095-90-5; D02102; Dolophine hydrochloride (TN); Methadone hydrochloride (JAN/USP)

132

297-88-1

3-14-00-00278 (Beilstein Handbook Reference)

3-14-00-00279 (Beilstein Handbook Reference)

3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-

3-HEPTANONE, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-, (+-)-

3-HEPTANONE, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-, (S)-

3-HEPTANONE, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-, L-

3-Hetpanone, 6-(dimethylamino)-4,4-diphenyl-, (R)-

3-Hetpanone, 6-(dimethylamino)-4,4-diphenyl-, (R)- (9CI)

5653-80-5

6-(Dimethylamino)-4,4-diphenyl-3-heptanone dl-mixture

6-(dimethylamino)-4,4-diphenylheptan-3-one

6-dimethylamino-4,4-di(phenyl)heptan-3-one

6-Dimethylamino-4,4-diphenyl-3-heptanone

6S-Methadone

76-99-3

76-99-3; C07163; Methadone

76-99-3; D08195; Methadone (BAN)

A 4624

AC-16055

AC1L1HEG

AC1Q2RLW

Adanon

Adanon hydrochloride

Adolan

Adolan; Dolophine hydrochloride; Heptadon; Physeptone

Algidon

Algolysin

Algovetin

Althose

Althose hydrochloride

Amidon

Amidone

AN 148

AN-148 (*Hydrochloride*)

Biscuits

BRN 3213667

BRN 3213668

BRN 3213669

Butalgin

C07163

CHEBI:6807

CHEMBL651

CID4095

d-6-(Dimethylamino)-4,4-diphenyl-3-heptanone

d-Methadone

D08195

DAP000267

DB00333

DEA No. 9250

Depridol

Dextromethadone

Diaminon

Diaminon hydrochloride

Dienogest

DivK1c_000963

dl-Methadone

DL-Methadone hydrochloride

Dollies

Dolly

Dolofin hydrochloride

Dolohepton

Dolophin

Dolophin hydrochloride

Dolophine

Dolophine (*Hydrochloride*)

Dolophine HCL

EINECS 200-996-9

Fenadon

Fenadone

Fenadone (*Hydrochloride*)

Heptadon

Heptadone

Heptadone (*Hydrochloride*)

Heptanon

Heptanon (*Hydrochloride*)

Heptanon (pharmaceutical)

Hoechst 10820

Hoescht 10820 (*Hydrochloride*)

HSDB 3119

IDI1_000963

INN); Methadone HCl (FDA

INN); Methadone Hydrochloride (FDA

K 174

KBio1_000963

Ketalgin

Ketalgin hydrochloride

L-(+)-Methadone

L-6-(Dimethylamino)-4,4-diphenyl-3-heptanone

l-Methadone

L-Polamidon

l-Polamivet

L000874

Levometadona

Levometadona [INN-Spanish]

Levomethadone [INN]

Levomethadonum

Levomethadonum [INN-Latin]

Levothyl

LS-194215

LS-74485

LS-74486

LS-74487

Mecodin

Mephenon

Metadona

Metadona [INN-Spanish]

Metadona [Spanish]

Metadone

Metadone [DCIT]

Metasedin

Methadon

Methadona

Methadona [Spanish]

Methadone (BAN

Methadone (BAN)

Methadone HCL

Methadone HCL Intensol

Methadone hydrochloride

Methadone M

Methadone [INN:BAN]

methadone; methadonum

Methadonum

Methadonum [INN-Latin]

Methadonum [Latin]

Methadose

Methaquaione

MFCD00056289

Miadone

Moheptan

MolPort-001-785-650

NINDS_000963

Phenadone

Phenadone (*Hydrochloride*)

Phenadone hydrochloride

Physeptone

Polamidon

Polamidone

Polamivet

Racemic methadone

S-(+)-Methadone

Sedo-Rapide

Tussol

UNII-UC6VBE7V1Z

USP)

Westadone

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) 4.25 4.37 -28.39 1 2 1 21 310.461 7 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 5.707 Bitter DB
ALOGPS_SOLUBILITY 5.90e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0006931A1; EP0016310A1; EP0048050A1; EP0055087A1; EP0088361A2; EP0088361B2; EP0089256A1; EP0101197A2; EP0105644A2; EP0106763A1; EP0118240A2; EP0118240B2; EP0119994A1; EP0139597A1; EP0145386A2; EP0145386B1; EP0149258A2; EP0150715A2; EP0150715B2; EP015230 IBM Patent Data
Patent Database Links EP0908186; EP1518555; EP1527778; EP1535615; EP1555023; EP1557179; EP1559418; EP1600160; EP1604666; EP1604667; EP1611880; EP1639997; EP1661558; EP1685839; EP1700601; EP1741426; EP1749525; EP1767221; EP1776950; EP1785145; EP1813276; EP1815846; EP1829527; EP ChEBI
Patent Database Links EP1611880; EP1938803 ChEBI
UniProt Database Links OPRM_HUMAN ChEBI

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 1090 0.36 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 512 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 77 0.43 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.46 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 110 0.42 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 512 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 110 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 110 0.42 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4.1 0.51 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 110 0.42 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1090 0.36 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 110 0.42 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 512 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 110 0.42 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4.1 0.51 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 110 0.42 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 110 0.42 Binding ≤ 10μM
ADO_RAT Q9Z0U5 Aldehyde Oxidase, Rat 30 0.46 ADME/T ≤ 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% )