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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:55:53 UTC

Update Date

2021-09-26 23:02:30 UTC

HMDB ID

HMDB0250823

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dacomitinib

Description

Dacomitinib, also known as vizimpro, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on Dacomitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dacomitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dacomitinib 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

  Mrv1652309112109562D          

 33 36  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 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
 16 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0250823
     RDKit          3D
Dacomitinib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.0757   -3.6800    5.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.8103    4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.5521    3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -3.1836    3.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.8864    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -3.4805    2.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -3.2115    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -2.3313    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6673    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.7664   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.4380   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.1709   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.5374   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.3205   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.6853   -4.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -0.2666   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -0.5659   -2.5098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.6345   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.9677    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.3507    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.6199    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.0070    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0394    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.3820    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    0.4287    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.2975    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    1.9947    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.6561   -1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    2.2133   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    3.6607   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.5362   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.4950   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.8123   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -3.0674    6.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -4.4579    5.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -4.1524    5.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -3.8883    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -3.7178    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.2942   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.3445   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    1.0077   -4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.0823   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.6613    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.2916    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.0068    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.5507    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    3.1165    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.8411   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    2.1934    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    1.7151   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    4.1761   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    4.2228   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508    4.5516   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    3.3377   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.7440   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.9769   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.7845   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.3121   -2.1606 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 21  3  1  0
 33 28  1  0
 19  5  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
M  END

  Mrv1652309112109562D          

 33 36  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
  6 12  1  0  0  0  0
 12 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
 16 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250823

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC(=O)C=CCN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)

> <INCHI_KEY>
LVXJQMNHJWSHET-UHFFFAOYSA-N

> <FORMULA>
C24H25ClFN5O2

> <MOLECULAR_WEIGHT>
469.95

> <EXACT_MASS>
469.1680809

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.9807539199521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.707501069000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.115669109915903

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.499619329291487

> <JCHEM_PKA_STRONGEST_BASIC>
8.552490803633491

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
129.91229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250823
     RDKit          3D
Dacomitinib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.0757   -3.6800    5.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.8103    4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.5521    3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -3.1836    3.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.8864    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -3.4805    2.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -3.2115    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -2.3313    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6673    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.7664   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.4380   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.1709   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.5374   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.3205   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.6853   -4.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -0.2666   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -0.5659   -2.5098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.6345   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.9677    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.3507    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.6199    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.0070    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0394    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.3820    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    0.4287    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.2975    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    1.9947    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.6561   -1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    2.2133   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    3.6607   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.5362   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.4950   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.8123   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -3.0674    6.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -4.4579    5.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -4.1524    5.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -3.8883    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -3.7178    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.2942   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.3445   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    1.0077   -4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.0823   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.6613    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.2916    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.0068    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.5507    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    3.1165    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.8411   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    2.1934    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    1.7151   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    4.1761   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    4.2228   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508    4.5516   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    3.3377   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.7440   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.9769   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.7845   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.3121   -2.1606 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 21  3  1  0
 33 28  1  0
 19  5  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       8.002  -7.700   0.000  0.00  0.00           F+0
HETATM   21 Cl   UNK     0       8.002  -4.620   0.000  0.00  0.00          Cl+0
HETATM   22  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0250823
HETATM    1  C1  UNL     1      -0.076  -3.680   5.501  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.182  -2.810   4.421  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.747  -2.552   3.449  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.951  -3.184   3.466  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.864  -2.886   2.451  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.050  -3.480   2.429  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.941  -3.211   1.464  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.616  -2.331   0.520  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.444  -1.667   0.439  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.154  -0.766  -0.596  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.076  -0.438  -1.625  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.580   0.171  -2.795  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.395   0.537  -3.829  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.755   0.320  -3.762  1.00  0.00           C  
HETATM   15  F1  UNL     1       6.562   0.685  -4.790  1.00  0.00           F  
HETATM   16  C11 UNL     1       6.278  -0.267  -2.647  1.00  0.00           C  
HETATM   17 CL1  UNL     1       7.997  -0.566  -2.510  1.00  0.00          CL  
HETATM   18  C12 UNL     1       5.429  -0.635  -1.599  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.547  -1.968   1.450  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.292  -1.351   1.487  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.389  -1.620   2.458  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.885  -1.007   2.508  1.00  0.00           N  
HETATM   23  C16 UNL     1      -1.420  -0.039   1.614  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.764   0.382   0.641  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.767   0.429   1.897  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.416   1.297   1.210  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.953   1.995   0.018  1.00  0.00           C  
HETATM   28  N5  UNL     1      -3.844   1.656  -1.094  1.00  0.00           N  
HETATM   29  C20 UNL     1      -5.116   2.213  -0.956  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.050   3.661  -1.475  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.909   3.536  -2.962  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.949   2.495  -3.416  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.181   1.812  -2.343  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.179  -3.067   6.415  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.680  -4.458   5.430  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.066  -4.152   5.764  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.217  -3.888   4.218  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.918  -3.718   1.468  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.222  -0.294  -0.642  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.508   0.345  -2.854  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.026   1.008  -4.737  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.902  -1.082  -0.733  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.090  -0.661   0.715  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.533  -1.292   3.301  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.301   0.007   2.784  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.439   1.551   1.572  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.025   3.117   0.204  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.921   1.841  -0.292  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.482   2.193   0.066  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.830   1.715  -1.654  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.036   4.176  -1.282  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.217   4.223  -1.017  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.651   4.552  -3.349  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.941   3.338  -3.370  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.498   1.744  -4.038  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.228   2.977  -4.117  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.920   0.785  -2.713  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.206   2.312  -2.161  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   37
CONECT    5    6    6   19
CONECT    6    7
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10   19   19
CONECT   10   11   39
CONECT   11   12   12   18
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   42
CONECT   19   20
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   23   44
CONECT   23   24   24   25
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   47   48
CONECT   28   29   33
CONECT   29   30   49   50
CONECT   30   31   51   52
CONECT   31   32   53   54
CONECT   32   33   55   56
CONECT   33   57   58
END

HMDB0250823
     RDKit          3D
Dacomitinib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.0757   -3.6800    5.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.8103    4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.5521    3.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -3.1836    3.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -2.8864    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -3.4805    2.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406   -3.2115    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -2.3313    0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6673    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.7664   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.4380   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.1709   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.5374   -3.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.3205   -3.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.6853   -4.7899 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -0.2666   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -0.5659   -2.5098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.6345   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.9677    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.3507    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.6199    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.0070    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.0394    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.3820    0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    0.4287    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    1.2975    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    1.9947    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.6561   -1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164    2.2133   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    3.6607   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    3.5362   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.4950   -3.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    1.8123   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -3.0674    6.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -4.4579    5.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -4.1524    5.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -3.8883    4.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -3.7178    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.2942   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.3445   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    1.0077   -4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.0823   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -0.6613    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.2916    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.0068    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.5507    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    3.1165    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.8411   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    2.1934    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    1.7151   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    4.1761   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    4.2228   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508    4.5516   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    3.3377   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.7440   -4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    2.9769   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.7845   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.3121   -2.1606 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 21  3  1  0
 33 28  1  0
 19  5  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 31 54  1  0
 32 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enimidate	HMDB
N-(4-(3-Chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-2-butenamide	MeSH
Vizimpro	MeSH

Chemical Formula

C₂₄H₂₅ClFN₅O₂

Average Molecular Weight

469.95

Monoisotopic Molecular Weight

469.1680809

IUPAC Name

N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

Traditional Name

N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=C(NC(=O)C=CCN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

InChI Identifier

InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)

InChI Key

LVXJQMNHJWSHET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Methoxyaniline
Anisole
Aniline or substituted anilines
N-arylamide
Alkyl aryl ether
Chlorobenzene
Aminopyrimidine
Halobenzene
Fluorobenzene
Piperidine
Benzenoid
Imidolactam
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Aryl chloride
Pyrimidine
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Azacycle
Ether
Carboxylic acid derivative
Secondary amine
Organic nitrogen compound
Organohalogen compound
Organochloride
Carbonyl group
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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)

Source

Exogenous

Exogenous (HMDB: HMDB0250823)

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	4.88	ALOGPS
logP	4.71	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	8.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.91 m³·mol⁻¹	ChemAxon
Polarizability	48.98 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.256	30932474
DeepCCS	[M-H]-	208.898	30932474
DeepCCS	[M-2H]-	242.342	30932474
DeepCCS	[M+Na]+	218.003	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	203.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dacomitinib	COC1=C(NC(=O)C=CCN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	5588.2	Standard polar	33892256
Dacomitinib	COC1=C(NC(=O)C=CCN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	4003.5	Standard non polar	33892256
Dacomitinib	COC1=C(NC(=O)C=CCN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1	4488.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dacomitinib,1TMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	3927.0	Semi standard non polar	33892256
Dacomitinib,1TMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	3115.9	Standard non polar	33892256
Dacomitinib,1TMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	5355.7	Standard polar	33892256
Dacomitinib,1TMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	4059.4	Semi standard non polar	33892256
Dacomitinib,1TMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	2862.7	Standard non polar	33892256
Dacomitinib,1TMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	5310.1	Standard polar	33892256
Dacomitinib,2TMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	3720.5	Semi standard non polar	33892256
Dacomitinib,2TMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	2839.8	Standard non polar	33892256
Dacomitinib,2TMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C	4842.9	Standard polar	33892256
Dacomitinib,1TBDMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	4102.2	Semi standard non polar	33892256
Dacomitinib,1TBDMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	3264.8	Standard non polar	33892256
Dacomitinib,1TBDMS,isomer #1	COC1=CC2=NC=NC(NC3=CC=C(F)C(Cl)=C3)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	5350.8	Standard polar	33892256
Dacomitinib,1TBDMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	4234.3	Semi standard non polar	33892256
Dacomitinib,1TBDMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	2982.8	Standard non polar	33892256
Dacomitinib,1TBDMS,isomer #2	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NC(=O)C=CCN1CCCCC1	5303.2	Standard polar	33892256
Dacomitinib,2TBDMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	4064.5	Semi standard non polar	33892256
Dacomitinib,2TBDMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	3142.7	Standard non polar	33892256
Dacomitinib,2TBDMS,isomer #1	COC1=CC2=NC=NC(N(C3=CC=C(F)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(C(=O)C=CCN1CCCCC1)[Si](C)(C)C(C)(C)C	4847.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dacomitinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-7539600000-d0d91fb18e12523b575d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dacomitinib 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 - Dacomitinib 10V, Positive-QTOF	splash10-00di-0000900000-99b1cab076b93556dc3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dacomitinib 20V, Positive-QTOF	splash10-00di-2302900000-a6a24176868d347af060	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dacomitinib 40V, Positive-QTOF	splash10-006t-9833300000-6e6f5cd779c6352cc527	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dacomitinib 10V, Negative-QTOF	splash10-014i-0000900000-f6857c88e123726dbf0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dacomitinib 20V, Negative-QTOF	splash10-014i-1002900000-0938fc8f7a11edd2fc86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dacomitinib 40V, Negative-QTOF	splash10-0gbc-8308900000-1d8c15423f6be00e8826	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

28654165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dacomitinib

METLIN ID

Not Available

PubChem Compound

57519532

PDB ID

Not Available

ChEBI ID

91466

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 Dacomitinib (HMDB0250823)

MOL for HMDB0250823 (Dacomitinib)

3D MOL for HMDB0250823 (Dacomitinib)

3D SDF for HMDB0250823 (Dacomitinib)

3D-SDF for HMDB0250823 (Dacomitinib)

PDB for HMDB0250823 (Dacomitinib)

3D PDB for HMDB0250823 (Dacomitinib)

SMILES for HMDB0250823 (Dacomitinib)

INCHI for HMDB0250823 (Dacomitinib)

Structure for HMDB0250823 (Dacomitinib)

3D Structure for HMDB0250823 (Dacomitinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra