Mrv1572001041615422D          

 38 41  0  0  0  0            999 V2000
   18.8497   -5.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8497   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1352   -4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1352   -6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5678   -6.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9918   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773   -6.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9918   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628   -6.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773   -4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   -5.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7062   -4.9301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5688   -7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8549   -7.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2838   -7.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8557   -8.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2847   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5707   -9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5715   -9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8575  -10.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2867  -10.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8586  -11.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2875  -11.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5735  -11.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9978   -7.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7127   -7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417   -9.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267   -7.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7136   -8.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2773   -7.4052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628   -7.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6898   -8.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023   -7.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5628   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
  5 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  7 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 21 22  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09063

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

> <INCHI_KEY>
VERWOWGGCGHDQE-UHFFFAOYSA-N

> <FORMULA>
C28H36ClN5O3S

> <MOLECULAR_WEIGHT>
558.14

> <EXACT_MASS>
557.2227389

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.32527700940867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N2-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.8052708939835584

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.61834334125873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57916953570114

> <JCHEM_PKA_STRONGEST_BASIC>
10.074307542437316

> <JCHEM_POLAR_SURFACE_AREA>
105.24000000000001

> <JCHEM_REFRACTIVITY>
153.8568

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N2-[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09063

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceritinib

> <SYNONYMS>
Céritinib; Ceritinib; Ceritinibum; N-{2-[(5-chloro-2-{[2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propane-2-sulfonamide

> <PRODUCTS>
Zykadia

> <INTERNATIONAL_BRANDS>
Zykadia

$$$$