Mrv2304 09212322242D          

 44 48  0  0  0  0            999 V2000
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   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6776   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9833   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18408

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCCNC(=O)OCCOC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N5O10P2/c33-26(30-12-4-10-27(34,43(35,36)37)44(38,39)40)42-16-15-41-18-7-8-19-20(9-13-29-22(19)17-18)24-23-6-3-14-32(23)31-25(24)21-5-1-2-11-28-21/h1-2,5,7-9,11,13,17,34H,3-4,6,10,12,14-16H2,(H,30,33)(H2,35,36,37)(H2,38,39,40)

> <INCHI_KEY>
AKZVACKATXEQQW-UHFFFAOYSA-N

> <FORMULA>
C27H31N5O10P2

> <MOLECULAR_WEIGHT>
647.518

> <EXACT_MASS>
647.154616214

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8003805173902485

> <JCHEM_AVERAGE_POLARIZABILITY>
62.88533168764187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-1-phosphono-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butyl]phosphonic acid

> <JCHEM_LOGP>
-3.59146392974884

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4510969013013817

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690905247976172

> <JCHEM_PKA_STRONGEST_BASIC>
4.744824358756603

> <JCHEM_POLAR_SURFACE_AREA>
226.44999999999996

> <JCHEM_REFRACTIVITY>
167.13170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphono-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18408

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BR-007

> <SYNONYMS>
(1-hydroxy-4-(((2-((4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethoxy)carbonyl)amino)butane-1,1-diyl)bis(hydrogen phosphonate)

> <SALTS>
BR-007 sodium

$$$$