3D structure for (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide (DB08564)

5328969
  -OEChem-10051721233D

47 49  0     0  0  0  0  0  0999 V2000
    6.9961   -1.4302   -2.2531 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    1.7177   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -0.5028    0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    0.2229   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -1.4657    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    3.5706    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    1.6790    0.6502 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    1.3629    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.7531    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.8893    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.0561   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.5179    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    3.2646   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.4310   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -1.3351    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -1.6136   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    0.5863   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -0.4599   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    2.9893    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -0.6050   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -1.0263   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -2.4791    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2970   -1.3981    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7818   -2.5714    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -1.8535   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -3.3064    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -2.9935   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.5601    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    4.3378   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    2.9306   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.9351    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -0.7682   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208   -2.5667   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1664   -1.6315   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    0.5273   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    3.6530    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.5869   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.1472   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -2.7353    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824   -2.2710    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -0.4916    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171   -1.3475    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6212   -2.4329    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2092   -2.6048   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3180   -3.5420    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -4.1940    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608   -3.6486   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08564

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCIXBBSRVLSRJQ-QPJJXVBHSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+

> <INCHI_KEY>
ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

> <FORMULA>
C20H20BrN5O

> <MOLECULAR_WEIGHT>
426.31

> <EXACT_MASS>
425.085122934

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9860597805670233

> <JCHEM_AVERAGE_POLARIZABILITY>
42.293447158834695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.036812215666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.946523865241314

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356229480532766

> <JCHEM_PKA_STRONGEST_BASIC>
8.80616777670588

> <JCHEM_POLAR_SURFACE_AREA>
70.14999999999999

> <JCHEM_REFRACTIVITY>
113.90869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide (DB08564)

Structure for (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide (DB08564)