3D structure for N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide (DB08349)

42647297
  -OEChem-10051721183D

54 58  0     0  0  0  0  0  0999 V2000
    4.9023    1.7033   -1.0130 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -1.6565    0.4185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3368   -1.2521    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.3604   -2.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -2.0779   -0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    2.0510    0.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.5218   -1.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.6598    0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.6243    1.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606   -3.4654   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -4.2630    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -4.5435   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -1.0409    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    0.3142    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    0.5416    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.8415    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    0.4017   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.2435    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    1.3867    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.2114   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    2.9141   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965    2.6868   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.3324   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.5962   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.9775    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    0.0759    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.3711   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    4.3168   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    0.6187   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -1.0525    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175    0.0332   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -1.6381    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -1.0953    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -3.6832   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -4.9864    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -3.7842    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -4.2531    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -5.4568   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.8697   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.2833    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    1.2299    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.9053    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    3.5109   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.2590   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.7506    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -2.0286   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.7644   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.0222   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    4.6306    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    4.4036   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    5.0226   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -1.4865    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887    0.4559   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.5168    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=NN2C2=C(F)C=C(F)C=C2)C(NC2=C(C)C=CC(=C2)C(=O)NC2CC2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)

> <INCHI_KEY>
WMEYCLAVMZKZCS-UHFFFAOYSA-N

> <FORMULA>
C24H21F2N5O2

> <MOLECULAR_WEIGHT>
449.4526

> <EXACT_MASS>
449.166331351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0830965053184784e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5257240573898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.6557790826666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.298722518134584

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37630167229619

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7454523422393887

> <JCHEM_POLAR_SURFACE_AREA>
79.26

> <JCHEM_REFRACTIVITY>
122.55319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-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 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide (DB08349)

Structure for N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide (DB08349)