Mrv1909 05201914282D          

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M  END
> <DATABASE_ID>
DB14814

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1CC[C@@]2(CC3=CC=C(C=C3[C@@]22N=C(C)C(N)=N2)C2=CC(=CN=C2)C#CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26-/m0/s1

> <INCHI_KEY>
WKDNQONLGXOZRG-HRNNMHKYSA-N

> <FORMULA>
C26H28N4O

> <MOLECULAR_WEIGHT>
412.537

> <EXACT_MASS>
412.226311538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22226080222038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,1'R,4R)-4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.672543614333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.670436543445012

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
120.18459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-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>
DB14814

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lanabecestat

> <SYNONYMS>
Lanabecestat

$$$$