Mrv1909 05201914372D          

 44 48  0  0  0  0            999 V2000
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    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14946

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1CCS(=O)(=O)N1CCC2(CC1)N=C(NC2=O)C1=CC=C(OC(F)(F)F)C=C1)N1C(=O)NC(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

> <INCHI_KEY>
LDZJFVOUPUFOHX-UHFFFAOYSA-N

> <FORMULA>
C29H32F3N5O6S

> <MOLECULAR_WEIGHT>
635.66

> <EXACT_MASS>
635.202539433

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.97618064914989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,5-dimethyl-4-[2-({4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}sulfonyl)ethyl]phenyl}-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.8100237073333307

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.173946974281414

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.590947918962991

> <JCHEM_PKA_STRONGEST_BASIC>
2.5339897612252233

> <JCHEM_POLAR_SURFACE_AREA>
137.48

> <JCHEM_REFRACTIVITY>
149.9738

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-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>
DB14946

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PCO-371

> <SYNONYMS>
2,4-IMIDAZOLIDINEDIONE, 1-(3,5-DIMETHYL-4-(2-((4-OXO-2-(4-(TRIFLUOROMETHOXY)PHENYL)-1,3,8-TRIAZASPIRO(4.5)DEC-1-EN-8-YL)SULFONYL)ETHYL)PHENYL)-5,5-DIMETHYL-; non-peptide small molecule orally available agonist of the parathyroid hormone receptor type I

$$$$