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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:46:21 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041891

Secondary Accession Numbers

HMDB41891

Metabolite Identification

Common Name

Famprofazone

Description

Famprofazone belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Famprofazone.

Structure

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


  Mrv0541 09131211462D          

 28 30  0  0  0  0            999 V2000
    6.3163    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032    5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    4.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    4.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
M  END

HMDB0041891
     RDKit          3D
Famprofazone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.3119   -3.9276    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -2.9002    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -2.8214    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.5623    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.4734   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.6143   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    0.5263   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.5383    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5680   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.3502   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.3559   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.1313    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -0.8482    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.6074    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    0.3401    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.0544    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.8153    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5881   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.9377   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1987   -0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    1.0384   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    1.3502   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    2.1621   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    2.6524   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    2.3290   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.5154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.0830   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.8107    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.9203    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -3.9212   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -3.6833    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -3.2778   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.7656    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -3.3624    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -3.2506    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -1.4932   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -1.0107    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.4066    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.5602    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    2.5757    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.6093   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.7378   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4561   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.0064   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -1.3866   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.1906   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.5947    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.1705    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.5444    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    1.7992    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.3801   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    2.0154   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.5797    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.3969   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9693   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    2.4099   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    3.2803   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    2.7020    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.2450    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  2  0
 27  4  1  0
 17 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END


  Mrv0541 09131211462D          

 28 30  0  0  0  0            999 V2000
    6.3163    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    5.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032    5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448    5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    4.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    3.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    4.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9004    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041891

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3

> <INCHI_KEY>
GNUXVOXXWGNPIV-UHFFFAOYSA-N

> <FORMULA>
C24H31N3O

> <MOLECULAR_WEIGHT>
377.5224

> <EXACT_MASS>
377.246712629

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79303110937622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.437656009

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.099090109605918

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
116.98039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famprofazone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041891
     RDKit          3D
Famprofazone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.3119   -3.9276    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -2.9002    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -2.8214    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.5623    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.4734   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.6143   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    0.5263   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.5383    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5680   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.3502   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.3559   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.1313    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -0.8482    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.6074    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    0.3401    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.0544    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.8153    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5881   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.9377   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1987   -0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    1.0384   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    1.3502   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    2.1621   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    2.6524   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    2.3290   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.5154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.0830   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.8107    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.9203    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -3.9212   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -3.6833    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -3.2778   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.7656    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -3.3624    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -3.2506    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -1.4932   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -1.0107    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.4066    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.5602    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    2.5757    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.6093   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.7378   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4561   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.0064   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -1.3866   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.1906   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.5947    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.1705    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.5444    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    1.7992    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.3801   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    2.0154   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.5797    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.3969   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9693   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    2.4099   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    3.2803   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    2.7020    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.2450    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  2  0
 27  4  1  0
 17 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      11.790  11.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.006   9.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.453   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.786   9.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.181   5.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.118   5.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.486   7.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.452   4.826   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.118   7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.859   9.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.581   6.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.785   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.452   7.906   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.328   9.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.049   6.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.119   7.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.120   7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.470  10.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.453   7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.785   7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.423   8.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.454   7.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.615   9.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.121   9.758   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.786   7.906   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      13.861   7.280   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      14.891   8.424   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      14.747  11.165   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14   10   21                                                       
CONECT   15   11   21                                                       
CONECT   16   19   20                                                       
CONECT   17   22   25                                                       
CONECT   18    1    2   23                                                  
CONECT   19    3   16   25                                                  
CONECT   20   12   13   16                                                  
CONECT   21   14   15   27                                                  
CONECT   22   17   23   26                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23   27   28                                                  
CONECT   25    4   17   19                                                  
CONECT   26    5   22   27                                                  
CONECT   27   21   24   26                                                  
CONECT   28   24                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041891
HETATM    1  C1  UNL     1      -2.312  -3.928   0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.206  -2.900   0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.873  -2.821   1.957  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.635  -1.562   0.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.779  -0.473  -0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.675  -0.614  -0.135  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.438   0.526  -0.320  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.474   1.538   0.667  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.528   0.568  -1.209  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.125   0.350  -2.664  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.679  -0.356  -0.873  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.298  -0.131   0.429  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.920  -0.848   1.572  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.515  -0.607   2.782  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.493   0.340   2.906  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.875   1.054   1.785  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.279   0.815   0.562  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.518   0.588  -0.505  1.00  0.00           N  
HETATM   19  C17 UNL     1      -1.145   1.938  -0.870  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.817   0.199  -0.466  1.00  0.00           N  
HETATM   21  C18 UNL     1      -3.939   1.038  -0.742  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.199   1.350  -2.038  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.277   2.162  -2.370  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.087   2.652  -1.370  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.813   2.329  -0.055  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.731   1.515   0.263  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.906  -1.083  -0.131  1.00  0.00           C  
HETATM   28  O1  UNL     1      -3.940  -1.811   0.010  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.920  -4.920   0.643  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.834  -3.921  -0.620  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.096  -3.683   1.123  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.296  -3.278  -0.038  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.833  -1.766   2.294  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.644  -3.362   2.563  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.135  -3.251   2.112  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.011  -1.493  -0.769  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.914  -1.011   0.913  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.598   1.407   1.358  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.404   1.560   1.290  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.410   2.576   0.261  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.960   1.609  -1.164  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.334  -0.738  -2.882  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.041   0.456  -2.728  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.625   1.006  -3.368  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.277  -1.387  -0.943  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.447  -0.191  -1.664  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.150  -1.595   1.454  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.213  -1.171   3.658  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.973   0.544   3.853  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.641   1.799   1.874  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.587   1.380  -0.304  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.245   2.015  -1.489  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.071   2.580   0.025  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.009   2.397  -1.446  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.570   0.969  -2.817  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.480   2.410  -3.424  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.919   3.280  -1.647  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.434   2.702   0.733  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.491   1.245   1.287  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5    5   27
CONECT    5    6   18
CONECT    6    7   36   37
CONECT    7    8    9
CONECT    8   38   39   40
CONECT    9   10   11   41
CONECT   10   42   43   44
CONECT   11   12   45   46
CONECT   12   13   13   17
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   51
CONECT   18   19   20
CONECT   19   52   53   54
CONECT   20   21   27
CONECT   21   22   22   26
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   25   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28   28
END

HMDB0041891
     RDKit          3D
Famprofazone
 59 61  0  0  0  0  0  0  0  0999 V2000
   -2.3119   -3.9276    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -2.9002    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -2.8214    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.5623    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.4734   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.6143   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    0.5263   -0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.5383    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5680   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.3502   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -0.3559   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.1313    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -0.8482    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.6074    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    0.3401    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.0544    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    0.8153    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5881   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.9377   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1987   -0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    1.0384   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    1.3502   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    2.1621   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    2.6524   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135    2.3290   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.5154    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.0830   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.8107    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -4.9203    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -3.9212   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -3.6833    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -3.2778   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -1.7656    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -3.3624    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -3.2506    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -1.4932   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -1.0107    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.4066    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.5602    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    2.5757    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.6093   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.7378   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4561   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.0064   -3.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -1.3866   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.1906   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -1.5947    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.1705    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    0.5444    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    1.7992    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.3801   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    2.0154   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    2.5797    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.3969   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9693   -2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    2.4099   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    3.2803   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    2.7020    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    1.2450    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  2  0
 27  4  1  0
 17 12  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Famprofazon	HMDB
4-Isopropyl-2-methyl-3-(N-methyl-N-(alpha-methylphenylethyl)aminomethyl)-1-phenyl-3-pyrazolin-5-one	HMDB
Famprofazone hydrochloride	HMDB
Famprofazone	MeSH

Chemical Formula

C₂₄H₃₁N₃O

Average Molecular Weight

377.5224

Monoisotopic Molecular Weight

377.246712629

IUPAC Name

1-methyl-5-{[methyl(1-phenylpropan-2-yl)amino]methyl}-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

famprofazone

CAS Registry Number

22881-35-2

SMILES

CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3

InChI Key

GNUXVOXXWGNPIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Amphetamine or derivatives
Phenylpropane
Aralkylamine
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041891)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	190.948	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001160

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.98 m³·mol⁻¹	ChemAxon
Polarizability	43.79 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.04	31661259
DarkChem	[M-H]-	188.128	31661259
DeepCCS	[M+H]+	198.718	30932474
DeepCCS	[M-H]-	196.36	30932474
DeepCCS	[M-2H]-	230.532	30932474
DeepCCS	[M+Na]+	205.76	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Famprofazone	CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1	3811.7	Standard polar	33892256
Famprofazone	CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1	2737.1	Standard non polar	33892256
Famprofazone	CC(C)C1=C(CN(C)C(C)CC2=CC=CC=C2)N(C)N(C1=O)C1=CC=CC=C1	2883.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Famprofazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02nl-9864000000-e941f970276b801f6c52	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Famprofazone 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 - Famprofazone , positive-QTOF	splash10-02t9-4961000000-afcddc3c5ab66fdda470	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 10V, Positive-QTOF	splash10-004i-0039000000-03166ec447d988b7652f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 20V, Positive-QTOF	splash10-004r-1594000000-a7219563f1ace0f85d83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 40V, Positive-QTOF	splash10-07fu-9740000000-d44bdc762dbbb28dc7bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 10V, Negative-QTOF	splash10-00fr-3904000000-a3736dad15a98dfe2cb6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 20V, Negative-QTOF	splash10-0092-2925000000-784666911f7d4747f035	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 40V, Negative-QTOF	splash10-0a4i-9720000000-62e133691716266c1d68	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 10V, Positive-QTOF	splash10-004i-0019000000-77133ca680e498e0af06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 20V, Positive-QTOF	splash10-004i-2290000000-8442841fdbe852aab355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 40V, Positive-QTOF	splash10-005l-3691000000-4109a87ad2b253c0d64d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 10V, Negative-QTOF	splash10-004i-0009000000-706d12df99f87f6e9e07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 20V, Negative-QTOF	splash10-02di-0291000000-4b22da02c45cfbaa5486	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Famprofazone 40V, Negative-QTOF	splash10-00ke-2931000000-0ef25ed1c1b6b2c8c8b1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Famprofazone

METLIN ID

Not Available

PubChem Compound

3326

PDB ID

Not Available

ChEBI ID

Not Available

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)

Download (PDF)

General References

Not Available

Showing metabocard for Famprofazone (HMDB0041891)

MOL for HMDB0041891 (Famprofazone)

3D MOL for HMDB0041891 (Famprofazone)

3D SDF for HMDB0041891 (Famprofazone)

3D-SDF for HMDB0041891 (Famprofazone)

PDB for HMDB0041891 (Famprofazone)

3D PDB for HMDB0041891 (Famprofazone)

SMILES for HMDB0041891 (Famprofazone)

INCHI for HMDB0041891 (Famprofazone)

Structure for HMDB0041891 (Famprofazone)

3D Structure for HMDB0041891 (Famprofazone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra