3D structure for [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA (DB07247)

15942655
  -OEChem-10051720593D

45 48  0     0  0  0  0  0  0999 V2000
   -0.1430   -0.0453    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -2.6014   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.6503   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5981   -1.4517    0.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393   -2.1596   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -4.2412   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.6961   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.4414   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.7898   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    1.0546    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -1.1090    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -0.0122    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328    1.4059    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    1.1199   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.5654   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    2.9127   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    0.5266   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.1574    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    3.3005   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    1.9174    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3535   -2.3899    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.7829   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.2158    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.6681    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.5482    2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -2.4825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.9619   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.2339    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    2.1328   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.8878   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.4975   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.1296   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    4.1737   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6038    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -3.2445    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936   -0.6511   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -0.5767   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    0.5791    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245    0.3869    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.9453    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -3.4409    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.2066    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -2.5580    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -4.5203    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -4.9417   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2 27  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

> <INCHI_KEY>
SRPOHNDQBDHONJ-UHFFFAOYSA-N

> <FORMULA>
C21H18N4O2

> <MOLECULAR_WEIGHT>
358.3932

> <EXACT_MASS>
358.14297584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9385147274024725

> <JCHEM_AVERAGE_POLARIZABILITY>
38.949196073030066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2'-hydroxy-3'-{1H-pyrrolo[3,2-c]pyridin-2-yl}-[1,1'-biphenyl]-3-yl)methyl]urea

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.1635631097733845

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.458001281830489

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416051777887965

> <JCHEM_PKA_STRONGEST_BASIC>
8.21563934697564

> <JCHEM_POLAR_SURFACE_AREA>
104.02999999999999

> <JCHEM_REFRACTIVITY>
103.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 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 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA (DB07247)

Structure for [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA (DB07247)