Mrv2304 09082321002D          

 41 46  0  0  1  0            999 V2000
   -2.9917    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -3.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    5.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    5.1495    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  2  0  0  0  0
 22 28  1  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
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18064

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1(CCN(CC1)C(C)C)C1=CC=C(N=C1)C1=CN2N=CC=C(N3CCN(CC3)C(=O)O[C@@H]3CCOC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1

> <INCHI_KEY>
SWVYYNLRVIYURK-AREMUKBSSA-N

> <FORMULA>
C31H42N6O4

> <MOLECULAR_WEIGHT>
562.715

> <EXACT_MASS>
562.326753856

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9842623684235297

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21740090679504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-oxolan-3-yl 4-(6-{5-[4-ethoxy-1-(propan-2-yl)piperidin-4-yl]pyridin-2-yl}pyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate

> <JCHEM_LOGP>
2.9777040333333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.875691180205164

> <JCHEM_POLAR_SURFACE_AREA>
84.67000000000002

> <JCHEM_REFRACTIVITY>
169.39259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-oxolan-3-yl 4-{6-[5-(4-ethoxy-1-isopropylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl}piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18064

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fidrisertib

> <SYNONYMS>
(r)-tetrahydrofuran-3-yl 4-(6-(5-(4-ethoxy-1-isopropylpiperidin-4-yl)pyridin-2-yl)pyrrolo(1,2-b)pyridazin-4-yl)piperazine-1-carboxylate; 1-piperazinecarboxylic acid, 4-(6-(5-(4-ethoxy-1-(1-methylethyl)-4-piperidinyl)-2-pyridinyl)pyrrolo(1,2-b)pyridazin-4-yl)-, (3r)-tetrahydro-3-furanyl ester

> <SALTS>
Fidrisertib sesquisuccinate

$$$$