Mrv2304 04092420592D          

 35 40  0  0  1  0            999 V2000
    9.0508    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739    4.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934    4.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8065    5.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  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
 10  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 31 32  1  0  0  0  0
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 27 33  1  0  0  0  0
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 18 35  2  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18725

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(=O)C2CC2)C2=CC(NC3=NC(=CC=N3)N3C=C(CN4C[C@H](O)CO4)C(C)=N3)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N7O3/c1-15-17(10-31-12-19(33)14-35-31)11-32(29-15)23-7-8-26-25(28-23)27-18-5-6-22-20(9-18)21(13-30(22)2)24(34)16-3-4-16/h5-9,11,13,16,19,33H,3-4,10,12,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1

> <INCHI_KEY>
YCZUBLQESBVOSH-IBGZPJMESA-N

> <FORMULA>
C25H27N7O3

> <MOLECULAR_WEIGHT>
473.537

> <EXACT_MASS>
473.217537757

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.169236710705174

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58101305611052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2-[(1-{2-[(3-cyclopropanecarbonyl-1-methyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazolidin-4-ol

> <JCHEM_LOGP>
2.3925771676666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977864193948244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779560368378455

> <JCHEM_PKA_STRONGEST_BASIC>
3.576866257084107

> <JCHEM_POLAR_SURFACE_AREA>
110.33

> <JCHEM_REFRACTIVITY>
131.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-[(1-{2-[(3-cyclopropanecarbonyl-1-methylindol-5-yl)amino]pyrimidin-4-yl}-3-methylpyrazol-4-yl)methyl]-1,2-oxazolidin-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18725

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cevidoplenib

> <SYNONYMS>
Methanone, cyclopropyl(5-((4-(4-(((4s)-4-hydroxy-2-isoxazolidinyl)methyl)-3-methyl-1h-pyrazol-1-yl)-2-pyrimidinyl)amino)-1-methyl-1h-indol-3-yl)-

$$$$