Mrv1909 06222221432D          

 39 43  0  0  1  0            999 V2000
    4.6895    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    5.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    5.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7467    4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    3.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3178    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    2.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -1.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    2.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626    5.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    6.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    5.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    6.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6232    7.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7178    6.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481    6.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3425    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124    5.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1552    5.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7486    6.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771    5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2186    6.2480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338    5.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    4.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  1  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 22  1  0  0  0  0
  3 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15822

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@]1(CC[C@@H](CC1)C1=NC(NC2=NNC(C)=C2)=CC(C)=N1)C(=O)N[C@@H](C)C1=CC=C(N=C1)N1C=C(F)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1

> <INCHI_KEY>
GBLBJPZSROAGMF-RWYJCYHVSA-N

> <FORMULA>
C27H32FN9O2

> <MOLECULAR_WEIGHT>
533.612

> <EXACT_MASS>
533.266299469

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010861340145778749

> <JCHEM_AVERAGE_POLARIZABILITY>
56.65525517257491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

> <JCHEM_LOGP>
3.647960829333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.255455487251387

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.447066095669113

> <JCHEM_PKA_STRONGEST_BASIC>
4.128125130047078

> <JCHEM_POLAR_SURFACE_AREA>
135.52999999999997

> <JCHEM_REFRACTIVITY>
146.12079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-N-[(1R)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15822

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pralsetinib

> <SYNONYMS>
Pralsetinib

> <PRODUCTS>
Gavreto

$$$$