3D structure for N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide (DB07041)

25023705
  -OEChem-10051720553D

56 59  0     0  0  0  0  0  0999 V2000
   -0.8250    2.9462    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    1.0713    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    2.8452   -0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -0.1958   -1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -2.4838   -1.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -3.8410    0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -2.8521    2.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -4.8020   -1.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    2.2416   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    3.2785   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.9164   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    2.8247   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    2.0896   -2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.9214    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -0.2956    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.3783   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.4583    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.7134    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    2.2814    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -2.7180    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    1.5151   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    2.6415    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -3.6529   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.1091   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    2.2355    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.4692    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952   -0.2448   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -1.2750    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -0.5401   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -2.6008    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.8657   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -2.8961   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    3.5576    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    4.2049   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    3.7491   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    3.0680   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    2.1154   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    1.4355   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    1.6507   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    3.0574   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    2.7330   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    1.8218    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.3071    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.1911   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    3.2414    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    0.5268   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    2.5191    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.1157    3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -3.7967    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -4.7108   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -5.7020   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.0752    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    0.2586   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -3.4034    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -2.0958   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -3.9283   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CNC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=NC2=NC(N)=NC(N)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)

> <INCHI_KEY>
FDJWFDQRPKKBFA-UHFFFAOYSA-N

> <FORMULA>
C24H24N6O2

> <MOLECULAR_WEIGHT>
428.4864

> <EXACT_MASS>
428.196074042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011781487304574011

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27512445757035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.864348177000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.091944837774115

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.893743646740015

> <JCHEM_PKA_STRONGEST_BASIC>
2.856195537487034

> <JCHEM_POLAR_SURFACE_AREA>
129.04

> <JCHEM_REFRACTIVITY>
125.95790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-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 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide (DB07041)

Structure for N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide (DB07041)