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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:12:59 UTC

Update Date

2021-09-26 23:09:01 UTC

HMDB ID

HMDB0254770

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mivebresib

Description

Mivebresib, also known as abbv-075, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a small amount of articles have been published on Mivebresib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mivebresib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mivebresib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112116132D          

 32 35  0  0  0  0            999 V2000
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END

HMDB0254770
     RDKit          3D
Mivebresib
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.9459   -1.2430   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.2922    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -2.2016   -0.6125 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1208   -1.5236   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -3.5853   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.3582    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -1.3224    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2827    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.6601    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.6063    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.6416    1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.5157    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.6706    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    3.5519    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.2982   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    5.1584   -1.4946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    4.1663   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.2894    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.1342    0.1628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4396    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.6150    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.6217    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -0.8283    0.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.8334    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.0323   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.2304   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.0306   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.2048   -2.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -1.1122   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.8688   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8211   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4137    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -1.6099   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -0.2139   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.8863   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -0.2352    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064   -1.7399    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -3.3357    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.2083    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.4900    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.1090    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.6228    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    4.7698   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.4623    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -1.7664    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -0.8029    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.0138    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.3878   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -1.2049   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.7374   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.2463   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 20 32  2  0
 32  7  1  0
 18 12  1  0
 31 21  1  0
 31 27  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 32 51  1  0
M  END


  Mrv1652309112116132D          

 32 35  0  0  0  0            999 V2000
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254770

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS(=O)(=O)NC1=CC(=C(OC2=C(F)C=C(F)C=C2)C=C1)C1=CN(C)C(=O)C2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3

> <INCHI_KEY>
RDONXGFGWSSFMY-UHFFFAOYSA-N

> <FORMULA>
C22H19F2N3O4S

> <MOLECULAR_WEIGHT>
459.47

> <EXACT_MASS>
459.106433604

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97228835647569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
2.648817017333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.54933113085917

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.336070266710378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7399188092342333

> <JCHEM_POLAR_SURFACE_AREA>
91.5

> <JCHEM_REFRACTIVITY>
124.75070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]ethanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254770
     RDKit          3D
Mivebresib
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.9459   -1.2430   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.2922    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -2.2016   -0.6125 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1208   -1.5236   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -3.5853   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.3582    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -1.3224    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2827    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.6601    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.6063    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.6416    1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.5157    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.6706    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    3.5519    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.2982   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    5.1584   -1.4946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    4.1663   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.2894    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.1342    0.1628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4396    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.6150    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.6217    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -0.8283    0.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.8334    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.0323   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.2304   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.0306   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.2048   -2.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -1.1122   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.8688   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8211   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4137    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -1.6099   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -0.2139   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.8863   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -0.2352    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064   -1.7399    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -3.3357    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.2083    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.4900    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.1090    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.6228    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    4.7698   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.4623    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -1.7664    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -0.8029    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.0138    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.3878   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -1.2049   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.7374   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.2463   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 20 32  2  0
 32  7  1  0
 18 12  1  0
 31 21  1  0
 31 27  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 32 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.122  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788  10.010   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       8.788   8.470   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       7.248   8.470   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.328   8.470   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.788   6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.786   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.548   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.548   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.786   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120   6.160   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -1.881   6.930   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.786   2.310   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   15                                                            
CONECT   22    9   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0254770
HETATM    1  C1  UNL     1       6.946  -1.243  -0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.672  -1.292   0.198  1.00  0.00           C  
HETATM    3  S1  UNL     1       4.412  -2.202  -0.613  1.00  0.00           S  
HETATM    4  O1  UNL     1       4.121  -1.524  -1.962  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.907  -3.585  -0.993  1.00  0.00           O  
HETATM    6  N1  UNL     1       2.964  -2.358   0.250  1.00  0.00           N  
HETATM    7  C3  UNL     1       2.100  -1.322   0.682  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.534  -0.283   1.471  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.613   0.660   1.852  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.261   0.606   1.475  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.583   1.642   1.929  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.215   2.516   1.079  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.568   2.671   1.083  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.227   3.552   0.227  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.498   4.298  -0.659  1.00  0.00           C  
HETATM   16  F1  UNL     1      -3.129   5.158  -1.495  1.00  0.00           F  
HETATM   17  C11 UNL     1      -1.119   4.166  -0.690  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.490   3.289   0.165  1.00  0.00           C  
HETATM   19  F2  UNL     1       0.845   3.134   0.163  1.00  0.00           F  
HETATM   20  C13 UNL     1      -0.121  -0.440   0.699  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.511  -0.615   0.302  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.535  -0.622   1.215  1.00  0.00           C  
HETATM   23  N2  UNL     1      -3.812  -0.828   0.841  1.00  0.00           N  
HETATM   24  C16 UNL     1      -4.900  -0.833   1.828  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.086  -1.032  -0.460  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.249  -1.230  -0.875  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.066  -1.031  -1.410  1.00  0.00           C  
HETATM   28  N3  UNL     1      -3.054  -1.205  -2.753  1.00  0.00           N  
HETATM   29  C19 UNL     1      -1.798  -1.112  -3.228  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.944  -0.869  -2.173  1.00  0.00           C  
HETATM   31  C21 UNL     1      -1.758  -0.821  -1.043  1.00  0.00           C  
HETATM   32  C22 UNL     1       0.782  -1.414   0.291  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.747  -1.610  -1.681  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.346  -0.214  -0.662  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.722  -1.886  -0.213  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.348  -0.235   0.380  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.906  -1.740   1.174  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.631  -3.336   0.519  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.579  -0.208   1.805  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.921   1.490   2.472  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.172   2.109   1.768  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.295   3.623   0.285  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.580   4.770  -1.399  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.377  -0.462   2.282  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.806  -1.766   2.416  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.869  -0.803   1.293  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.770   0.014   2.531  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.933  -1.388  -3.316  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.457  -1.205  -4.254  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.135  -0.737  -2.189  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.427  -2.246  -0.341  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7   38
CONECT    7    8    8   32
CONECT    8    9   39
CONECT    9   10   10   40
CONECT   10   11   20
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   17
CONECT   17   18   18   43
CONECT   18   19
CONECT   20   21   32   32
CONECT   21   22   22   31
CONECT   22   23   44
CONECT   23   24   25
CONECT   24   45   46   47
CONECT   25   26   26   27
CONECT   27   28   31   31
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   31   50
CONECT   32   51
END

HMDB0254770
     RDKit          3D
Mivebresib
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.9459   -1.2430   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.2922    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -2.2016   -0.6125 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1208   -1.5236   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -3.5853   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.3582    0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -1.3224    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.2827    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.6601    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.6063    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.6416    1.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.5157    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.6706    1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    3.5519    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.2982   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    5.1584   -1.4946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    4.1663   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.2894    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.1342    0.1628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4396    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.6150    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.6217    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -0.8283    0.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.8334    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -1.0323   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.2304   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.0306   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -1.2048   -2.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -1.1122   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.8688   -2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8211   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -1.4137    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -1.6099   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -0.2139   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.8863   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -0.2352    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064   -1.7399    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -3.3357    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.2083    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.4900    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    2.1090    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.6228    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    4.7698   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.4623    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -1.7664    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686   -0.8029    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.0138    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329   -1.3878   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -1.2049   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.7374   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -2.2463   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 20 32  2  0
 32  7  1  0
 18 12  1  0
 31 21  1  0
 31 27  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 32 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ABBV-075	MeSH

Chemical Formula

C₂₂H₁₉F₂N₃O₄S

Average Molecular Weight

459.47

Monoisotopic Molecular Weight

459.106433604

IUPAC Name

N-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H,6H,7H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]ethane-1-sulfonamide

Traditional Name

N-[4-(2,4-difluorophenoxy)-3-{6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl}phenyl]ethanesulfonamide

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)NC1=CC(=C(OC2=C(F)C=C(F)C=C2)C=C1)C1=CN(C)C(=O)C2=C1C=CN2

InChI Identifier

InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3

InChI Key

RDONXGFGWSSFMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
3-phenylpyridine
Diaryl ether
Sulfanilide
Pyrrolopyridine
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Pyridinone
Aryl fluoride
Aryl halide
Pyridine
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Pyrrole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Lactam
Azacycle
Organoheterocyclic compound
Ether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	2.65	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	43.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.47	30932474
DeepCCS	[M-H]-	199.075	30932474
DeepCCS	[M-2H]-	231.959	30932474
DeepCCS	[M+Na]+	207.383	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mivebresib	CCS(=O)(=O)NC1=CC(=C(OC2=C(F)C=C(F)C=C2)C=C1)C1=CN(C)C(=O)C2=C1C=CN2	5287.0	Standard polar	33892256
Mivebresib	CCS(=O)(=O)NC1=CC(=C(OC2=C(F)C=C(F)C=C2)C=C1)C1=CN(C)C(=O)C2=C1C=CN2	3871.5	Standard non polar	33892256
Mivebresib	CCS(=O)(=O)NC1=CC(=C(OC2=C(F)C=C(F)C=C2)C=C1)C1=CN(C)C(=O)C2=C1C=CN2	3825.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mivebresib,1TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C	3620.7	Semi standard non polar	33892256
Mivebresib,1TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C	3755.3	Standard non polar	33892256
Mivebresib,1TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C	4931.8	Standard polar	33892256
Mivebresib,1TMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1	3812.2	Semi standard non polar	33892256
Mivebresib,1TMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1	3714.3	Standard non polar	33892256
Mivebresib,1TMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1	4918.8	Standard polar	33892256
Mivebresib,2TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1)[Si](C)(C)C	3691.5	Semi standard non polar	33892256
Mivebresib,2TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1)[Si](C)(C)C	3813.5	Standard non polar	33892256
Mivebresib,2TMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C)=C1)[Si](C)(C)C	4591.7	Standard polar	33892256
Mivebresib,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C(C)(C)C	3827.9	Semi standard non polar	33892256
Mivebresib,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C(C)(C)C	3974.3	Standard non polar	33892256
Mivebresib,1TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=C[NH]3)=C1)[Si](C)(C)C(C)(C)C	4844.5	Standard polar	33892256
Mivebresib,1TBDMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1	4016.0	Semi standard non polar	33892256
Mivebresib,1TBDMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1	3889.0	Standard non polar	33892256
Mivebresib,1TBDMS,isomer #2	CCS(=O)(=O)NC1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1	4872.5	Standard polar	33892256
Mivebresib,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4080.5	Semi standard non polar	33892256
Mivebresib,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4223.0	Standard non polar	33892256
Mivebresib,2TBDMS,isomer #1	CCS(=O)(=O)N(C1=CC=C(OC2=CC=C(F)C=C2F)C(C2=CN(C)C(=O)C3=C2C=CN3[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4564.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mivebresib GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-7209500000-b39a3d8f02a1d50893d9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mivebresib 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 10V, Positive-QTOF	splash10-03di-0000900000-3aeda04b7a7136a56dc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 20V, Positive-QTOF	splash10-03di-0002900000-a60caefff9ac892f50a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 40V, Positive-QTOF	splash10-0udr-0039100000-565aeeae717838565530	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 10V, Negative-QTOF	splash10-0a4i-0000900000-60bc7445b87edf7bdc9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 20V, Negative-QTOF	splash10-014i-1009200000-d21cb8ce2c7331302c40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mivebresib 40V, Negative-QTOF	splash10-0gi0-1498100000-1934f5466ce0745f4d9b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

58172612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71600087

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)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Mivebresib (HMDB0254770)

MOL for HMDB0254770 (Mivebresib)

3D MOL for HMDB0254770 (Mivebresib)

3D SDF for HMDB0254770 (Mivebresib)

3D-SDF for HMDB0254770 (Mivebresib)

PDB for HMDB0254770 (Mivebresib)

3D PDB for HMDB0254770 (Mivebresib)

SMILES for HMDB0254770 (Mivebresib)

INCHI for HMDB0254770 (Mivebresib)

Structure for HMDB0254770 (Mivebresib)

3D Structure for HMDB0254770 (Mivebresib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra