Mrv1652310211604532D          

 37 41  0  0  0  0            999 V2000
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13088

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=C2C(NC3=C(Cl)C=NC4=C3OCO4)=NC=NC2=CC(OCCN2CCN(CC2)C(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN6O5/c1-15(2)37-20-11-17(34-9-8-31-4-6-32(7-5-31)16(3)33)10-19-21(20)24(29-13-28-19)30-22-18(26)12-27-25-23(22)35-14-36-25/h10-13,15H,4-9,14H2,1-3H3,(H,27,28,29,30)

> <INCHI_KEY>
MVWATCATLSSVBH-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN6O5

> <MOLECULAR_WEIGHT>
528.99

> <EXACT_MASS>
528.1887958

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72681047377746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(2-{[4-({6-chloro-2H-[1,3]dioxolo[4,5-b]pyridin-7-yl}amino)-5-(propan-2-yloxy)quinazolin-7-yl]oxy}ethyl)piperazin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.6142079776666662

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818341116599985

> <JCHEM_PKA_STRONGEST_BASIC>
6.611047948461014

> <JCHEM_POLAR_SURFACE_AREA>
111.17000000000002

> <JCHEM_REFRACTIVITY>
136.76269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-{[4-({6-chloro-2H-[1,3]dioxolo[4,5-b]pyridin-7-yl}amino)-5-isopropoxyquinazolin-7-yl]oxy}ethyl)piperazin-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13088

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-0424

$$$$