UCSF

ZINC00000596

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 21 Yes

CAS Numbers: 359-83-1 , 64024-15-3

Other Names:

(2alpha,6alpha,11R*)-(1)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzazocin-8-ol

(2R*,6R*,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol

(2R,6R,11R)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol

azocine

1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol

1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzazocin-8-ol

17146-95-1 (lactate)

2'-Hydroxy-5,9-dimethyl-2-(3,3-dimethylallyl)-6,7-benzomorphan

2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-

2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2.alpha.,6.alpha.,11R*)-

2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2alpha, 6alpha,11R*)-

2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-, (2alpha,6alpha,11R*)-

2-(3,3-Dimethylallyl)-2',2'-hydroxy-5,9-dimethyl-6,7-benzomorphan

2-(3,3-Dimethylallyl)cyclazocine

2-Dimethylallyl-5,9-dimethyl-2'-hydroxybenzomorphan

21820-34-8

3-(3-Methyl-2-butenyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol

359-83-1

359-83-1; C07421; Pentazocine

39188-58-4

57165-12-5

64024-15-3 (hydrochloride)

64024-15-3; D02227; Pentazocine hydrochloride (JAN/USP); Sosegon (TN); Talacen (TN)

AC1L1IUB

AC1L1TJY

AC1L259C

AC1L9AVL

AC1Q7AHR

Algopent (free base)

AR-1B5050

C07421

C19H27NO

CHEBI:116117

CHEBI:196159

CHEBI:265474

CHEBI:671145

CHEMBL100116

CHEMBL560

CHEMBL583086

CID11000612

CID441278

CID4736

CID66387

CID9669

D00498

DAP000356

DB00652

DEA No. 9709

EINECS 206-634-6

EINECS 244-593-6

EINECS 259-735-2

Fortalgesic

Fortalin

Fortral

Fortral (TN)

HSDB 3150

II-C-2

INN

JAN

KF-1820

KST-1B5746

L-pentazocine

L-Pentazocine;Pentazocaine;Pentazocin

L001017

Lexir

Liticon

LS-187180

LS-89500

LS-90597

MFCD00869259

MolPort-006-395-642

NIH 7958

NSC 107430

NSC-107430

NSC107430

PDSP1_000673

PDSP2_000663

PDSP2_001111

Pentagin

Pentazocaine

Pentazocin

Pentazocina

Pentazocina [DCIT]

Pentazocine (BAN

Pentazocine (JP15/USP/INN)

Pentazocine [USAN:INN:BAN:JAN]

Pentazocine, Pentazocin, Sosegon, WIN 20228

Pentazocinum

Pentazocinum [INN-Latin]

Sosegon

Soseton

Sosigon

Talacen

Talwan

UNII-RP4A60D26L

USAN

USP)

USP); Pentazocine HCl (FDA

USP); Pentazocine Hydrochloride (FDA

USP); Pentazocine Lactate (FDA

WIN 20228

WIN-20228

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) 4.59 0.88 -38.19 2 2 1 24 286.439 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.22e-01 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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