Mrv1909 05201914442D          

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M  END
> <DATABASE_ID>
DB15034

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@H]2N([C@@H](CC3=CC=C(OP(O)(O)=O)C=C3)C(=O)N1CC1=CC=CC3=C1N=CC=C3)C(=O)CN(C)N2C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1

> <INCHI_KEY>
VHOZWHQPEJGPCC-AZXNYEMZSA-N

> <FORMULA>
C33H35N6O7P

> <MOLECULAR_WEIGHT>
658.652

> <EXACT_MASS>
658.230484489

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.60387265918183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-[(quinolin-8-yl)methyl]-octahydro-1H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
0.43897376317128356

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.746369820219303

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8060834751369752

> <JCHEM_PKA_STRONGEST_BASIC>
4.122604382189668

> <JCHEM_POLAR_SURFACE_AREA>
155.84999999999997

> <JCHEM_REFRACTIVITY>
171.76139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 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>
DB15034

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PRI-724

$$$$