Mrv1718001051815262D          

 28 31  0  0  0  0            999 V2000
    6.2093   -5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -5.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653   -4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -5.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -4.8224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -3.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -4.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -3.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -3.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -2.5519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06134

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(NC(=O)NC2=NC=C(CCNC3=C4SC=CC4=NC=N3)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

> <INCHI_KEY>
FAYAUAZLLLJJGH-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN6OS2

> <MOLECULAR_WEIGHT>
430.934

> <EXACT_MASS>
430.043728219

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37461643792655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.616916784333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.425319034678488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383725727566463

> <JCHEM_PKA_STRONGEST_BASIC>
3.8609177932429435

> <JCHEM_POLAR_SURFACE_AREA>
91.83

> <JCHEM_REFRACTIVITY>
114.94109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06134

> <SECONDARY_ACCESSION_NUMBERS>
DB07361

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SNS-314

> <SYNONYMS>
1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

> <SALTS>
SNS-314 mesylate

$$$$