Mrv1909 05201915062D          

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M  END
> <DATABASE_ID>
DB15268

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=C(C)C2=CC=CC=C2O1)C(=O)\C=C\C1=CN=C2N(COP(O)(O)=O)C(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+

> <INCHI_KEY>
HFYMDQMXVPJNTH-VQHVLOKHSA-N

> <FORMULA>
C23H24N3O7P

> <MOLECULAR_WEIGHT>
485.433

> <EXACT_MASS>
485.135187123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.0930648802799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[(1E)-2-{methyl[(3-methyl-1-benzofuran-2-yl)methyl]carbamoyl}eth-1-en-1-yl]-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.7528114056937987

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505828882315693

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4489861163149116

> <JCHEM_PKA_STRONGEST_BASIC>
2.85955848561152

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
124.423

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15268

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Afabicin

> <SYNONYMS>
Afabicin

$$$$