Mrv1652310201622402D          

 35 39  0  0  0  0            999 V2000
   -4.0941    5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -3.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142   -5.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11694

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C(SC=C2C2=CC=C(NC(=O)NC3=CC(F)=CC=C3)C=C2)=C(C=N1)C1=CN(CCO)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)

> <INCHI_KEY>
WPHKIQPVPYJNAX-UHFFFAOYSA-N

> <FORMULA>
C25H21FN6O2S

> <MOLECULAR_WEIGHT>
488.54

> <EXACT_MASS>
488.143073277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
50.110122506617216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-fluorophenyl)urea

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7174498123333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.302703823965025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.284724213605067

> <JCHEM_PKA_STRONGEST_BASIC>
4.962333962397101

> <JCHEM_POLAR_SURFACE_AREA>
118.09

> <JCHEM_REFRACTIVITY>
147.93439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-fluorophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11694

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ilorasertib

> <SYNONYMS>
1-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-(3-fluorophenyl)urea; 1-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridine-3-yl}phenyl)-3-(3-fluorophenyl)urea); Ilorasertib; Urea, N-(4-(4-amino-7-(1-(2-hydroxyethyl)-1H-pyrazol-4-yl)thieno(3,2-c)pyridin-3-yl)phenyl)-N'-(3-fluorophenyl)-

$$$$