3D structure for 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine (DB08537)

10249182
  -OEChem-10051721223D

38 41  0     0  0  0  0  0  0999 V2000
   -3.3629   -4.4206   -0.0348 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.1309   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -0.3559    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -3.0991    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    0.9691   -1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    0.9254    1.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.5932    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.9426    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    0.1826   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.4072    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.0939   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.2803   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    0.9676    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -3.4850   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.0554   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    0.9589    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.7843    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    1.8149   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    2.8226    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652    2.8532   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    3.3569    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.9759   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.9336    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.9441   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    1.4532    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -1.3567   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.1614    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    1.5445   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.5126    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.1070   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.3789    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    1.4334   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658    3.2151    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172    3.2695   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.9942   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    0.9168    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    4.1654    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    0.9382   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 22  2  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=CN=C2N1C=C(C=C2NCC1=CN=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2

> <INCHI_KEY>
LZLKFNBMXXLTLX-UHFFFAOYSA-N

> <FORMULA>
C18H14BrN5

> <MOLECULAR_WEIGHT>
380.241

> <EXACT_MASS>
379.04325812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.034241444883235106

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56680545491715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-6-phenyl-N-[(pyrimidin-5-yl)methyl]imidazo[1,2-a]pyridin-8-amine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1496237893333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.549461533189632

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
99.94810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine (DB08537)

Structure for 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine (DB08537)