Mrv2304 09072315392D          

 34 37  0  0  1  0            999 V2000
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   -0.9070   -1.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1876   -0.9830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9021   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -2.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -3.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9021   -3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.2205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4373   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    1.4017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    0.1377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8 16  2  0  0  0  0
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  6 18  1  0  0  0  0
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  4 20  1  0  0  0  0
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 28 30  2  0  0  0  0
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  4 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18019

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C[C@@](CC2=NC(NC3=NNC(C)=C3)=CC=C2F)(CCN1CC1=CC=CC(Cl)=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24+/m1/s1

> <INCHI_KEY>
YQQZZYYQTCPEAS-OYLFLEFRSA-N

> <FORMULA>
C24H26ClF2N5O2

> <MOLECULAR_WEIGHT>
489.95

> <EXACT_MASS>
489.1743091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.838106656607763

> <JCHEM_AVERAGE_POLARIZABILITY>
49.303826623195334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid

> <JCHEM_LOGP>
2.5098136221817726

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.996306153827868

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.586547536551969

> <JCHEM_PKA_STRONGEST_BASIC>
8.511116073426132

> <JCHEM_POLAR_SURFACE_AREA>
94.14000000000001

> <JCHEM_REFRACTIVITY>
127.20559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18019

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY3295668

> <SYNONYMS>
1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2r,4r)-,4-piperidinecarboxylic acid; 4-piperidinecarboxylic acid, 1-((3-chloro-2-fluorophenyl)methyl)-4-((3-fluoro-6-((5-methyl-1h-pyrazol-3-yl)amino)-2-pyridinyl)methyl)-2-methyl-, (2r,4r)-; Aurora a kinase inhibitor ly3295668

> <SALTS>
LY3295668 Erbumine

$$$$