Mrv2304 09152319432D          

 34 37  0  0  1  0            999 V2000
   -3.2871    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18268

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(C=C1)C(CC)(CC)NC(=O)C1=C2N[C@H](CC(C)(C)N2N=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O/c1-7-21-15-17-23(18-16-21)29(8-2,9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)22-13-11-10-12-14-22/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)/t24-/m1/s1

> <INCHI_KEY>
UEEHORXWFOHMHK-XMMPIXPASA-N

> <FORMULA>
C29H38N4O

> <MOLECULAR_WEIGHT>
458.65

> <EXACT_MASS>
458.30456186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6872192448884697

> <JCHEM_AVERAGE_POLARIZABILITY>
53.93689113712109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

> <JCHEM_LOGP>
6.613347869333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000460087556567

> <JCHEM_PKA_STRONGEST_BASIC>
3.433071626068584

> <JCHEM_POLAR_SURFACE_AREA>
58.95

> <JCHEM_REFRACTIVITY>
151.57109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-4H,5H,6H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18268

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAK-075 Free base

> <SYNONYMS>
Pyrazolo(1,5-a)pyrimidine-3-carboxamide, n-(1-ethyl-1-(4-ethylphenyl)propyl)-4,5,6,7-tetrahydro-2,7,7-trimethyl-5-phenyl-, (5r)-

> <SALTS>
TAK-075

$$$$