Mrv1909 01172001262D          

 26 28  0  0  0  0            999 V2000
    0.5157   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    1.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -1.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -1.9185    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  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  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06603

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCNCC2=CC=C(\C=C\C(=O)NO)C=C2)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

> <INCHI_KEY>
FPOHNWQLNRZRFC-ZHACJKMWSA-N

> <FORMULA>
C21H23N3O2

> <MOLECULAR_WEIGHT>
349.434

> <EXACT_MASS>
349.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961105553059759

> <JCHEM_AVERAGE_POLARIZABILITY>
38.939232416903494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.4776242830059205

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.086856253292172

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308886201610063

> <JCHEM_PKA_STRONGEST_BASIC>
9.952454825642205

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
105.49850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06603

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Panobinostat

> <SYNONYMS>
(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]acrylamide; 2-PROPENAMIDE, N-HYDROXY-3-(4-(((2-(2-METHYL-1H-INDOL-3-YL)ETHYL)AMINO)METHYL)PHENYL)-, (2E)-; hydroxypropyl-B-cyclodextrin-panobinostat complex; Panobinostat; Panobinostatum

> <PRODUCTS>
Farydak

> <INTERNATIONAL_BRANDS>
Faridak; Farydak

> <SALTS>
Panobinostat hydrate; Panobinostat lactate

$$$$