Mrv2304 09062317572D          

 38 41  0  0  1  0            999 V2000
    4.9372   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -4.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9372   -4.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -4.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -4.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -4.8926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -3.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -4.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -4.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813   -5.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -5.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238   -6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443   -6.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799   -7.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949   -8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745   -7.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -6.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -6.2558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -7.8968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1008   -5.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -4.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212   -4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3337   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1407   -4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2270   -5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  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
  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18003

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C[C@H](CCN1CCCC(F)(F)C1)NC(=O)C1=NN(C2CCCC2)C(=C1)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H31F5N4O3/c27-25(28)11-5-12-34(16-25)13-10-17(14-23(36)37)32-24(38)21-15-22(35(33-21)18-6-1-2-7-18)19-8-3-4-9-20(19)26(29,30)31/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,32,38)(H,36,37)/t17-/m0/s1

> <INCHI_KEY>
HSTYVOXQTWCRDM-KRWDZBQOSA-N

> <FORMULA>
C26H31F5N4O3

> <MOLECULAR_WEIGHT>
542.551

> <EXACT_MASS>
542.231631689

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0948442825467146

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59431616008337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-({1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl}formamido)-5-(3,3-difluoropiperidin-1-yl)pentanoic acid

> <JCHEM_LOGP>
1.9100293934260062

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.317856835474943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2875573590140172

> <JCHEM_PKA_STRONGEST_BASIC>
6.161013412607742

> <JCHEM_POLAR_SURFACE_AREA>
87.46

> <JCHEM_REFRACTIVITY>
141.62320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-({1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl}formamido)-5-(3,3-difluoropiperidin-1-yl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18003

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
APT-101

> <SYNONYMS>
(S)-3-(1-Cyclopentyl-5-(2-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxamido)-5-(3,3-difluoropiperidin-1-yl)pentanoic acid

> <SALTS>
APT-101 hydrochloride

$$$$