Mrv1909 05201915012D          

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M  END
> <DATABASE_ID>
DB15227

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CC(=O)N1CC[C@H](C1)N1C(=O)N(C2=C(N)N=CN=C12)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1

> <INCHI_KEY>
SEJLPXCPMNSRAM-GOSISDBHSA-N

> <FORMULA>
C25H22N6O3

> <MOLECULAR_WEIGHT>
454.49

> <EXACT_MASS>
454.175338592

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.24979312831048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
3.2656187930000002

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.57250345775201

> <JCHEM_PKA_STRONGEST_BASIC>
3.3318979079789903

> <JCHEM_POLAR_SURFACE_AREA>
104.89000000000001

> <JCHEM_REFRACTIVITY>
127.73470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-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>
DB15227

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tirabrutinib

> <SYNONYMS>
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one; ONO-4059 (free base); Tirabrutinib

> <SALTS>
Tirabrutinib hydrochloride

$$$$