Mrv1718003271815542D          

 32 35  0  0  0  0            999 V2000
    0.8807    2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -4.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    4.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    3.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0350    4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -5.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -4.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    5.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    4.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -5.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -4.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -5.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.2364    0.0000 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
  9  2  1  6  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 32  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
 11 14  2  0  0  0  0
 11 15  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
 19 23  2  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
 24 31  2  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
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07889

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07889

> <DRUG_GROUPS>
experimental

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

$$$$