Mrv1909 03082000462D          

 31 34  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   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 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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7497   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380   -2.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395   -3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270   -4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  2 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 19 20  2  0  0  0  0
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 25 26  1  0  0  0  0
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 21 27  1  0  0  0  0
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 28 29  3  0  0  0  0
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 30 31  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15638

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)OC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1

> <INCHI_KEY>
AEXFXNFMSAAELR-RXVVDRJESA-N

> <FORMULA>
C23H24N4O4

> <MOLECULAR_WEIGHT>
420.469

> <EXACT_MASS>
420.179755269

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9894226686622546

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26982081825632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3859488819999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638390429183499

> <JCHEM_PKA_STRONGEST_BASIC>
8.971964583617746

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
113.81719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15638

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brensocatib

> <SYNONYMS>
(S)-N-((S)-1-Cyano-2-(4-(3-methyl-2-oxo-2,3-dihydrobenzo-(d)oxazol-5-yl)phenyl)ethyl)-1,4-oxazepane-2-carboxamide; Brensocatib

$$$$