3D structure for [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid (DB07546)

16224058
  -OEChem-10051721043D

48 51  0     0  0  0  0  0  0999 V2000
    5.6583    2.0848    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.5868    1.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -0.9937    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    3.4701   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.9743   -0.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -1.4364    0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -1.4502   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -4.1908    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    0.3683    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.8478    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    3.0271   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.5794   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.2028   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216    2.2331    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    3.0878   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -1.9113    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832   -0.3132    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.6824    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    4.1136   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -2.3835   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.6763   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.6727   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -2.8087   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -2.0276   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -3.2574    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.5091   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -3.7296   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    1.0328    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.1632   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.8014   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    4.4625   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    2.6399    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    4.1610   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -0.3859    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    3.5485    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.8682    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.3823    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    5.0372   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    4.3566   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    3.7897   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.1524   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -3.8857   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.3965   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    0.2556   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    1.3138   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -3.6698    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -4.5266   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    2.4271    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 48  1  0  0  0  0
  2 28  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 25  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
BBYRUZKRFAIQSR-UHFFFAOYSA-N

> <FORMULA>
C20H20N6O2

> <MOLECULAR_WEIGHT>
376.4118

> <EXACT_MASS>
376.164773914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9966358713453928

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00593283790727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.9136852978288306

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7841665007230505

> <JCHEM_PKA_STRONGEST_BASIC>
4.441105664089985

> <JCHEM_POLAR_SURFACE_AREA>
97.86

> <JCHEM_REFRACTIVITY>
117.48180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 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 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid (DB07546)

Structure for [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid (DB07546)