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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6)transporters (1) Show 7 proteins XML

enzymes (6)transporters (1) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015552

Secondary Accession Numbers

HMDB15552

Metabolite Identification

Common Name

Acepromazine

Description

Acepromazine is only found in individuals that have used or taken this drug. It is one of the phenothiazine derivative psychotropic drugs, used little in humans, however frequently in animals as a sedative and antiemetic.Acepromazine acts as an antagonist (blocking agent) on different postsysnaptic receptors -on dopaminergic-receptors (subtypes D1, D2, D3 and D4 - different antipsychotic properties on productive and unproductive symptoms), on serotonergic-receptors (5-HT1 and 5-HT2, with anxiolytic, antidepressive and antiaggressive properties as well as an attenuation of extrapypramidal side-effects, but also leading to weight gain, fall in blood pressure, sedation and ejaculation difficulties), on histaminergic-receptors (H1-receptors, sedation, antiemesis, vertigo, fall in blood pressure and weight gain), alpha1/alpha2-receptors (antisympathomimetic properties, lowering of blood pressure, reflex tachycardia, vertigo, sedation, hypersalivation and incontinence as well as sexual dysfunction, but may also attenuate pseudoparkinsonism - controversial) and finally on muscarinic (cholinergic) M1/M2-receptors (causing anticholinergic symptoms like dry mouth, blurred vision, obstipation, difficulty/inability to urinate, sinus tachycardia, ECG-changes and loss of memory, but the anticholinergic action may attenuate extrapyramidal side-effects).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015552
     RDKit          3D
Acepromazine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.6331    4.8532    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    3.6314    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    3.6870    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3452    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2072    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.0042    2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.0666    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.0200    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.2317    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.0996   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.8731   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.8260   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -0.5982   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.6348   -2.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    1.8260   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.6671   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.4077    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -3.3948   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -4.6933   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -5.0253    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -4.0227    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -2.7671    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.5985    2.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    4.8657    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    5.7732    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    4.8884    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    3.0880    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8801    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.3940   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1356   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5128   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.8043    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0542    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.4219   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.6504   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.6405   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    1.7438   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.2085   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.1811   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.2264   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    1.7456   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.2446   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -5.4532   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.0181    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -4.3062    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9  4  1  0
 22 17  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv0541 02231215362D          

 23 25  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015552

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3

> <INCHI_KEY>
NOSIYYJFMPDDSA-UHFFFAOYSA-N

> <FORMULA>
C19H22N2OS

> <MOLECULAR_WEIGHT>
326.456

> <EXACT_MASS>
326.145284026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.168175407853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.488603084666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0559473765781

> <JCHEM_PKA_STRONGEST_BASIC>
8.496976774291435

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
99.35430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ace

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015552
     RDKit          3D
Acepromazine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.6331    4.8532    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    3.6314    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    3.6870    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3452    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2072    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.0042    2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.0666    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.0200    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.2317    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.0996   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.8731   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.8260   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -0.5982   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.6348   -2.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    1.8260   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.6671   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.4077    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -3.3948   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -4.6933   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -5.0253    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -4.0227    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -2.7671    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.5985    2.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    4.8657    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    5.7732    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    4.8884    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    3.0880    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8801    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.3940   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1356   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5128   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.8043    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0542    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.4219   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.6504   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.6405   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    1.7438   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.2085   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.1811   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.2264   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    1.7456   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.2446   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -5.4532   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.0181    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -4.3062    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9  4  1  0
 22 17  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.899  -4.410   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      12.112   0.061   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.899  -1.453   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       4.338   2.983   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.899   0.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.618   0.765   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.179  -2.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618  -2.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.618   2.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.179  -3.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.618  -3.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.501  -1.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.297  -1.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.841  -2.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.501  -4.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.297  -4.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.841  -3.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.957  -2.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.338   4.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.058   2.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.957  -3.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.118  -1.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.402  -2.151   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   22                                                            
CONECT    3    5    7    8                                                  
CONECT    4    9   19   20                                                  
CONECT    5    3    6                                                       
CONECT    6    5    9                                                       
CONECT    7    3   10   12                                                  
CONECT    8    3   11   13                                                  
CONECT    9    4    6                                                       
CONECT   10    1    7   15                                                  
CONECT   11    1    8   16                                                  
CONECT   12    7   14                                                       
CONECT   13    8   18                                                       
CONECT   14   12   17   22                                                  
CONECT   15   10   17                                                       
CONECT   16   11   21                                                       
CONECT   17   14   15                                                       
CONECT   18   13   21                                                       
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21   16   18                                                       
CONECT   22    2   14   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0015552
HETATM    1  C1  UNL     1      -0.633   4.853   1.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.307   3.631   1.199  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.584   3.687   0.324  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.971   2.345   1.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.959   2.207   2.362  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.580   1.004   2.553  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.208  -0.067   1.786  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.239  -0.020   0.822  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.634   1.232   0.663  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.827  -1.100  -0.009  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.236  -0.873  -0.943  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.612  -0.826  -0.324  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.679  -0.598  -1.395  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.464   0.635  -2.095  1.00  0.00           N  
HETATM   15  C12 UNL     1       2.669   1.826  -1.339  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.119   0.667  -3.385  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.404  -2.408   0.072  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.946  -3.395  -0.768  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.482  -4.693  -0.726  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.484  -5.025   0.158  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.938  -4.023   1.000  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.395  -2.767   0.933  1.00  0.00           C  
HETATM   23  S1  UNL     1      -3.059  -1.598   2.075  1.00  0.00           S  
HETATM   24  H1  UNL     1      -1.702   4.866   2.172  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.298   5.773   1.411  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.099   4.888   2.952  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.228   3.088   2.958  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.354   0.880   3.293  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.119   1.394  -0.058  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.056   0.136  -1.440  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.326  -1.513  -1.816  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.804  -1.804   0.194  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.781  -0.054   0.435  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.572  -1.422  -2.122  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.692  -0.650  -0.960  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.014   2.641  -1.757  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.484   1.744  -0.269  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.702   2.208  -1.473  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.446   0.181  -4.117  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.129   0.226  -3.384  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.180   1.746  -3.681  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.171  -3.245  -1.481  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.105  -5.453  -1.397  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.917  -6.018   0.214  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.726  -4.306   1.687  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   23
CONECT    8    9    9   10
CONECT    9   29
CONECT   10   11   17
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   16
CONECT   15   36   37   38
CONECT   16   39   40   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23
END

HMDB0015552
     RDKit          3D
Acepromazine
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.6331    4.8532    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    3.6314    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    3.6870    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.3452    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2072    2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.0042    2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.0666    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.0200    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.2317    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -1.0996   -0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.8731   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.8260   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -0.5982   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.6348   -2.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    1.8260   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.6671   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -2.4077    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -3.3948   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -4.6933   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -5.0253    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -4.0227    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -2.7671    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.5985    2.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    4.8657    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    5.7732    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    4.8884    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    3.0880    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    0.8801    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.3940   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1356   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5128   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.8043    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0542    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.4219   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.6504   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.6405   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    1.7438   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.2085   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.1811   -4.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.2264   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    1.7456   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.2446   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -5.4532   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.0181    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -4.3062    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9  4  1  0
 22 17  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[10-(3-DIMETHYLAMINO-propyl)-10H-phenothiazin-2-yl]-ethanone	ChEBI
10-(3-Dimethylaminopropyl)phenothiazin-3-yl methyl ketone	ChEBI
10-(3-Dimethylaminopropyl)phenothiazine-3-ethylone	ChEBI
Acetazine	ChEBI
Acetopromazine	ChEBI
Acetylpromazine	ChEBI
Concentrat vo34	Kegg
Calmivet	HMDB
Sanofi brand OF acepromazine maleate	HMDB
Seid brand OF acepromazine maleate	HMDB
Vetranquil	HMDB
Acepromazine maleate	HMDB
Maleate, acepromazine	HMDB
Plegicil	HMDB
Vétoquinol brand OF acepromazine maleate	HMDB

Chemical Formula

C₁₉H₂₂N₂OS

Average Molecular Weight

326.456

Monoisotopic Molecular Weight

326.145284026

IUPAC Name

1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

Traditional Name

Ace

CAS Registry Number

61-00-7

SMILES

CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

InChI Identifier

InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3

InChI Key

NOSIYYJFMPDDSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Acetophenone
Aryl thioether
Tertiary aliphatic/aromatic amine
Aryl alkyl ketone
Aryl ketone
Para-thiazine
Benzenoid
Ketone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:44932 )
tertiary amino compound (CHEBI:44932 )
methyl ketone (CHEBI:44932 )
aromatic ketone (CHEBI:44932 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015552)
Membrane (HMDB: HMDB0015552)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0098 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	176.6	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.49	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.06	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.35 m³·mol⁻¹	ChemAxon
Polarizability	37.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.465	31661259
DarkChem	[M-H]-	176.802	31661259
DeepCCS	[M+H]+	170.9	30932474
DeepCCS	[M-H]-	168.542	30932474
DeepCCS	[M-2H]-	201.428	30932474
DeepCCS	[M+Na]+	176.993	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.4	32859911
AllCCS	[M+NH4]+	179.3	32859911
AllCCS	[M+Na]+	180.1	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	181.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acepromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O	3804.2	Standard polar	33892256
Acepromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O	2750.1	Standard non polar	33892256
Acepromazine	CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O	2717.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Acepromazine EI-B (Non-derivatized)	splash10-0a4i-9110000000-bd29071c9502d119fa54	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Acepromazine EI-B (Non-derivatized)	splash10-0a4i-9110000000-bd29071c9502d119fa54	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acepromazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8393000000-080d1fe24fa1040f9cc1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acepromazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine LC-ESI-QTOF , positive-QTOF	splash10-004i-0009000000-ba8f0be449800ec10cf1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine LC-ESI-QTOF , positive-QTOF	splash10-002r-9025000000-028fcf239ba77c5d26d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine LC-ESI-QTOF , positive-QTOF	splash10-000i-9060000000-33b3210f75c9aa6899f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine LC-ESI-QTOF , positive-QTOF	splash10-0abi-9180000000-9b10f7d22435e199c283	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-9670000000-0c65cbf1672ae4899236	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 50V, Positive-QTOF	splash10-0a4i-9670000000-0c65cbf1672ae4899236	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 50V, Positive-QTOF	splash10-0a4i-9670000000-3649e60e074004ae9d3c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 40V, Positive-QTOF	splash10-0abi-9180000000-d421c26c75fe9ce60917	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 50V, Positive-QTOF	splash10-0a4i-9670000000-6488318f2019ccf30b5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 40V, Positive-QTOF	splash10-0abi-9180000000-9b10f7d22435e199c283	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 30V, Positive-QTOF	splash10-000i-9060000000-33b3210f75c9aa6899f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 10V, Positive-QTOF	splash10-004i-0009000000-ba8f0be449800ec10cf1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acepromazine 20V, Positive-QTOF	splash10-002r-9025000000-028fcf239ba77c5d26d0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 10V, Positive-QTOF	splash10-004i-1029000000-6636920363230d32ebc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 20V, Positive-QTOF	splash10-003i-8097000000-b1c59a62d84815fd39a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 40V, Positive-QTOF	splash10-0076-9230000000-0e127316a9f6fa4f525f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 10V, Negative-QTOF	splash10-004i-0019000000-52d5b3a7f9feff59e7f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 20V, Negative-QTOF	splash10-016r-0393000000-686757d550bcbd1195d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 40V, Negative-QTOF	splash10-0007-3890000000-f69b7d7c0989b93accd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 10V, Positive-QTOF	splash10-004i-1009000000-8fa5959b27f68fcdc2a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 20V, Positive-QTOF	splash10-000i-9001000000-55d89e98a02968a49294	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 40V, Positive-QTOF	splash10-0a4i-9010000000-3fbff326b5c2357e37b0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 10V, Negative-QTOF	splash10-004i-0009000000-c3f7696611e39af4503d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 20V, Negative-QTOF	splash10-004i-0069000000-65860d947ff775a1d709	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acepromazine 40V, Negative-QTOF	splash10-0006-0090000000-4cb277e8ab7cad7b1c40	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01614	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01614	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01614

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acepromazine

METLIN ID

Not Available

PubChem Compound

6077

PDB ID

PMZ

ChEBI ID

44932

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Oades RD, Rao ML, Bender S, Sartory G, Muller BW: Neuropsychological and conditioned blocking performance in patients with schizophrenia: assessment of the contribution of neuroleptic dose, serum levels and dopamine D2-receptor occupancy. Behav Pharmacol. 2000 Jun;11(3-4):317-30. [PubMed:11103886 ]
Seeman P: Atypical antipsychotics: mechanism of action. Can J Psychiatry. 2002 Feb;47(1):27-38. [PubMed:11873706 ]
Wu S, Xing Q, Gao R, Li X, Gu N, Feng G, He L: Response to chlorpromazine treatment may be associated with polymorphisms of the DRD2 gene in Chinese schizophrenic patients. Neurosci Lett. 2005 Mar 7;376(1):1-4. Epub 2004 Dec 2. [PubMed:15694263 ]
Wu SN, Gao R, Xing QH, Li HF, Shen YF, Gu NF, Feng GY, He L: Association of DRD2 polymorphisms and chlorpromazine-induced extrapyramidal syndrome in Chinese schizophrenic patients. Acta Pharmacol Sin. 2006 Aug;27(8):966-70. [PubMed:16867246 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Seeman P: Dopamine D2 receptors as treatment targets in schizophrenia. Clin Schizophr Relat Psychoses. 2010 Apr;4(1):56-73. doi: 10.3371/CSRP.4.1.5. [PubMed:20643630 ]

Enzyme Details

2. 5-hydroxytryptamine receptor 1A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1A
Uniprot ID:: P08908
Molecular weight:: 46106.3

References

Cosi C, Koek W: Agonist, antagonist, and inverse agonist properties of antipsychotics at human recombinant 5-HT(1A) receptors expressed in HeLa cells. Eur J Pharmacol. 2001 Dec 14;433(1):55-62. [PubMed:11755134 ]
Newman-Tancredi A, Gavaudan S, Conte C, Chaput C, Touzard M, Verriele L, Audinot V, Millan MJ: Agonist and antagonist actions of antipsychotic agents at 5-HT1A receptors: a [35S]GTPgammaS binding study. Eur J Pharmacol. 1998 Aug 21;355(2-3):245-56. [PubMed:9760039 ]

Enzyme Details

3. 5-hydroxytryptamine receptor 2A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. This receptor is involved in tracheal smooth muscle contraction, bronchoconstriction, and control of aldosterone production
Gene Name:: HTR2A
Uniprot ID:: P28223
Molecular weight:: 52602.6

References

Kusumi I, Takahashi Y, Suzuki K, Kameda K, Koyama T: Differential effects of subchronic treatments with atypical antipsychotic drugs on dopamine D2 and serotonin 5-HT2A receptors in the rat brain. J Neural Transm (Vienna). 2000;107(3):295-302. [PubMed:10821438 ]
Yamada J, Sugimoto Y, Horisaka K: Serotonin2 (5-HT2) receptor agonist 1-(2,5-dimethoxy-4-iodophenyl)-2-aminopropane (DOI) inhibits chlorpromazine- and haloperidol-induced hypothermia in mice. Biol Pharm Bull. 1995 Nov;18(11):1580-3. [PubMed:8593484 ]

Enzyme Details

4. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

References

Cahir M, King DJ: Antipsychotics lack alpha 1A/B adrenoceptor subtype selectivity in the rat. Eur Neuropsychopharmacol. 2005 Mar;15(2):231-4. [PubMed:15695070 ]

Enzyme Details

5. Alpha-1B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: ADRA1B
Uniprot ID:: P35368
Molecular weight:: 56835.4

References

Cahir M, King DJ: Antipsychotics lack alpha 1A/B adrenoceptor subtype selectivity in the rat. Eur Neuropsychopharmacol. 2005 Mar;15(2):231-4. [PubMed:15695070 ]

Enzyme Details

6. D(1A) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD1
Uniprot ID:: P21728
Molecular weight:: 49292.8

References

Kanba S, Suzuki E, Nomura S, Nakaki T, Yagi G, Asai M, Richelson E: Affinity of neuroleptics for D1 receptor of human brain striatum. J Psychiatry Neurosci. 1994 Jul;19(4):265-9. [PubMed:7918347 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 1

General function:: Involved in ion transmembrane transporter activity
Specific function:: Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:: SLC22A1
Uniprot ID:: O15245
Molecular weight:: 61187.4

References

Bednarczyk D, Ekins S, Wikel JH, Wright SH: Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1. Mol Pharmacol. 2003 Mar;63(3):489-98. [PubMed:12606755 ]

Showing metabocard for Acepromazine (HMDB0015552)

MOL for HMDB0015552 (Acepromazine)

3D MOL for HMDB0015552 (Acepromazine)

3D SDF for HMDB0015552 (Acepromazine)

3D-SDF for HMDB0015552 (Acepromazine)

PDB for HMDB0015552 (Acepromazine)

3D PDB for HMDB0015552 (Acepromazine)

SMILES for HMDB0015552 (Acepromazine)

INCHI for HMDB0015552 (Acepromazine)

Structure for HMDB0015552 (Acepromazine)

3D Structure for HMDB0015552 (Acepromazine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

Transporters

References