Mrv1909 11192200032D          

 28 33  0  0  0  0            999 V2000
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   -4.2126   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17143

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C2=NC3=C(N2)C2=CC=CN=C2C2=C3C=CC=N2)C2=C(N1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)

> <INCHI_KEY>
NIRXBXIPHUTNNI-UHFFFAOYSA-N

> <FORMULA>
C22H14FN5

> <MOLECULAR_WEIGHT>
367.387

> <EXACT_MASS>
367.123323634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032321031441893276

> <JCHEM_AVERAGE_POLARIZABILITY>
39.222338125262695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-3-{1H-imidazo[4,5-f]1,10-phenanthrolin-2-yl}-2-methyl-1H-indole

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.040608811333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.427139681891934

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.716450421876825

> <JCHEM_PKA_STRONGEST_BASIC>
4.536184027730302

> <JCHEM_POLAR_SURFACE_AREA>
70.25

> <JCHEM_REFRACTIVITY>
114.3653

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[2-(thiophen-2-yl)ethyl]piperazin-2-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17143

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
APTO-253

> <SYNONYMS>
1h-imidazo(4,5-f)(1,10)phenanthroline, 2-(5-fluoro-2-methyl-1h-indol-3-yl)-; 2-(5-fluoro-2-methyl-1h-indol-3-yl)-1h-imidazo(4,5-f)(1,10)phenanthroline; 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10] phenanthroline; Lor-253(former code); Lt-253(former code)

$$$$