Mrv1652301121721412D          

 32 35  0  0  1  0            999 V2000
    2.2119   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -2.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9013   -1.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6373    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    2.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8527    2.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3678    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    3.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185    3.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    4.0316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    4.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    3.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    0.0000    0.0000 Cl  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 20 15  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  1  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002067

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)N1C=CC2=C(N[C@H]3CCC4=CC=CC=C34)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O4S.ClH/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18;/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25);1H/t14-,15+,18-,19-;/m0./s1

> <INCHI_KEY>
HJKDNNXKYODZJI-BVMPOVDASA-N

> <FORMULA>
C21H26ClN5O4S

> <MOLECULAR_WEIGHT>
479.98

> <EXACT_MASS>
479.1394032

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53383317117429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,4R)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate hydrochloride

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.4207186769999993

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.834389233002728

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.398319205642139

> <JCHEM_PKA_STRONGEST_BASIC>
6.445145284008558

> <JCHEM_POLAR_SURFACE_AREA>
132.36

> <JCHEM_REFRACTIVITY>
117.22659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002067

> <NAME>
Pevonedistat Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11759

> <DRUG_NAME>
Pevonedistat

> <CAS_NUMBER>
1160295-21-5

> <UNII>
28I8PCX76B

$$$$