Mrv2304 09122316242D          

 31 32  0  0  0  0            999 V2000
    0.3530    4.7193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    4.7193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.9628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -3.3917    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -4.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -2.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 23  1  0  0  0  0
 12 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003414

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC(C)(C)CNCCN1C(SC2=C(I)C=C3OCOC3=C2)=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C19H23IN6O2S.2ClH/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13;;/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24);2*1H

> <INCHI_KEY>
XOTDTJJJOBBSFU-UHFFFAOYSA-N

> <FORMULA>
C19H25Cl2IN6O2S

> <MOLECULAR_WEIGHT>
599.31

> <EXACT_MASS>
598.01815

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9890663145536687

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13639452234484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-6-amine dihydrochloride

> <JCHEM_LOGP>
4.3757413613333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.43355265084735

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.564847253338545

> <JCHEM_PKA_STRONGEST_BASIC>
10.232708502738186

> <JCHEM_POLAR_SURFACE_AREA>
100.11

> <JCHEM_REFRACTIVITY>
123.64950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{2-[(2,2-dimethylpropyl)amino]ethyl}-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003414

> <NAME>
Icapamespib dihydrochloride

> <DRUG_DRUGBANK_ID>
DB18106

> <DRUG_NAME>
Icapamespib

> <CAS_NUMBER>
2267287-26-1

> <UNII>
Y0CQ2DGP7R

$$$$