Mrv1909 04042314202D          

 37 39  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT003336

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CN=C(OC)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H25F3N6O2.H3O4P/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14;1-5(2,3)4/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28);(H3,1,2,3,4)/t13-;/m0./s1

> <INCHI_KEY>
XXEDEGOAYSGNPS-ZOWNYOTGSA-N

> <FORMULA>
C21H28F3N6O6P

> <MOLECULAR_WEIGHT>
548.46

> <EXACT_MASS>
548.176004133

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.21177161976590317

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76433972758019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3S)-3-({6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)pyrrolidin-1-yl]propan-1-one; phosphoric acid

> <JCHEM_LOGP>
2.010438909000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.211622254344007

> <JCHEM_PKA_STRONGEST_BASIC>
5.4322365727073745

> <JCHEM_POLAR_SURFACE_AREA>
83.48

> <JCHEM_REFRACTIVITY>
115.07990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003336

> <NAME>
Leniolisib phosphate

> <DRUG_DRUGBANK_ID>
DB16217

> <DRUG_NAME>
Leniolisib

> <CAS_NUMBER>
1354691-97-6

> <UNII>
3700M1H39Q

$$$$