Mrv1909 05201914322D          

 29 31  0  0  1  0            999 V2000
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 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14875

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCSC1=C(C=CC(=N1)N1CCC[C@@H](CC(O)=O)C1)C(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1

> <INCHI_KEY>
NCDZABJPWMBMIQ-INIZCTEOSA-N

> <FORMULA>
C22H33N3O3S

> <MOLECULAR_WEIGHT>
419.581

> <EXACT_MASS>
419.224262627

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.786813426395554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl]acetic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.990489053138707

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.301206137635976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1563167918254456

> <JCHEM_PKA_STRONGEST_BASIC>
4.2310761511221076

> <JCHEM_POLAR_SURFACE_AREA>
82.53

> <JCHEM_REFRACTIVITY>
118.90669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 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>
DB14875

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-4017

$$$$