Mrv2304 07182320232D          

 36 36  0  0  0  0            999 V2000
   -6.5371   -1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -0.3326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3621   -0.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -1.2375    0.0000 O   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
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 28  2  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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17118

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CN(C)CCCNC(=O)C(\COC1=C2C=CC=CC2=CC=C1)=C\CCCCC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4.H3O4P/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22;1-5(2,3)4/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28);(H3,1,2,3,4)/b20-11+;

> <INCHI_KEY>
UOKSXAOZBSWROR-DOELHFPHSA-N

> <FORMULA>
C24H36N3O8P

> <MOLECULAR_WEIGHT>
525.539

> <EXACT_MASS>
525.224002129

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7850863946501616

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93002765684402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-[(naphthalen-1-yloxy)methyl]oct-2-enediamide; phosphoric acid

> <JCHEM_LOGP>
1.8941189838196364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.840639002179167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654907380909913

> <JCHEM_PKA_STRONGEST_BASIC>
9.046443763882575

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
123.06640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-[(naphthalen-1-yloxy)methyl]oct-2-enediamide; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17118

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ivaltinostat

> <SYNONYMS>
(E)-N-(3-(DIMETHYLAMINO)PROPYL)-N'-HYDROXY-2-((1-NAPHTHYLOXY)METHYL)-2-OCTENEDIAMIDE; 2-OCTENEDIAMIDE, N1-(3-(DIMETHYLAMINO)PROPYL)-N8-HYDROXY-2-((1-NAPHTHALENYLOXY)METHYL)-, (2E)-

> <SALTS>
Ivaltinostat phosphate

$$$$