3D structure for (2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol (DB07889)

447653
  -OEChem-03271815553D

57 60  0     1  0  0  0  0  0999 V2000
    4.3116   -0.4181    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    1.1407    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    1.2326    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.3563   -1.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    2.5432   -1.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -1.3893   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.1533    0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -3.6800   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    1.5203    0.8009 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1351    0.9650   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    0.4116   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.0061    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    2.5238   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    1.2392   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -1.0161   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.9177    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    2.8124   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.8574   -2.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    3.5619    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    0.8891   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -1.0874    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.9010    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    3.2640    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -1.8943   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.4608    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -2.7195   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -2.3668    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.4939    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -3.0528    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.1798    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -3.2304   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    2.6139    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   -0.1293   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656    1.3093   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    1.3618    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.3882    2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -0.1144    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    3.1084   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    3.3317   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    3.1934   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    1.0975   -3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728    1.2794   -3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.2346   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    4.5820    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    1.7803   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.4056   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.2050   -3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    1.7086    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.1700    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    4.0400    2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -1.5745   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -2.8334    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.4837    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -4.1612    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -4.0488   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -0.7004    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -3.9997   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 49  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 54  1  0  0  0  0
  8 26  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 50  1  0  0  0  0
 24 31  2  0  0  0  0
 24 51  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)C1=C(C)N=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

> <INCHI_KEY>
VCPXSBULBDYRLT-SFHVURJKSA-N

> <FORMULA>
C23H26N6O2

> <MOLECULAR_WEIGHT>
418.4915

> <EXACT_MASS>
418.211724106

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99179190912497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(dimethylamino)-3-{4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]phenoxy}propan-2-ol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.269836156666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.40823785668723

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.804536586223069

> <JCHEM_PKA_STRONGEST_BASIC>
8.698720020697078

> <JCHEM_POLAR_SURFACE_AREA>
87.81

> <JCHEM_REFRACTIVITY>
120.71089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(dimethylamino)-3-{4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]phenoxy}propan-2-ol

> <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 (2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol (DB07889)

Structure for (2S)-1-(Dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]amino}phenoxy)-2-propanol (DB07889)