Mrv1909 03242123182D          

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M  END
> <DATABASE_ID>
DBSALT003171

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.[H][C@]1(CCCN(C1=O)[C@@]1([H])CN(CC[C@]1([H])C(N)=O)C1=NC=NC(N)=C1F)NC1=CC(=CC(Cl)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClF4N7O2.C4H6O4/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20;5-3(6)1-2-4(7)8/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31);1-2H2,(H,5,6)(H,7,8)/t14-,15+,16-;/m0./s1

> <INCHI_KEY>
XGMXOWYNGVEUHA-CLUYDPBTSA-N

> <FORMULA>
C26H30ClF4N7O6

> <MOLECULAR_WEIGHT>
648.01

> <EXACT_MASS>
647.1882221

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08477399078033303

> <JCHEM_AVERAGE_POLARIZABILITY>
47.266235430117334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3'R,4'S)-1'-(6-amino-5-fluoropyrimidin-4-yl)-3-{[3-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo-[1,3'-bipiperidine]-4'-carboxamide; butanedioic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.1902829916666677

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.539385068860556

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96395725437247

> <JCHEM_PKA_STRONGEST_BASIC>
4.96683641295564

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
127.86179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003171

> <NAME>
Vecabrutinib succinate

> <DRUG_DRUGBANK_ID>
DB16657

> <DRUG_NAME>
Vecabrutinib

> <CAS_NUMBER>
1947403-49-7

> <UNII>
UCGZNSAOIG

$$$$