Mrv2304 07142322382D          

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M  END
> <DATABASE_ID>
DBSALT003294

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC(CC1)NC1=NC(NC2=CC=C(OC3=CC=CC=C3)C=C2)=C2C(=O)NC=C(Br)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25BrN6O2.ClH/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18;/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31);1H

> <INCHI_KEY>
UDYYCTJUUMIMHX-UHFFFAOYSA-N

> <FORMULA>
C25H26BrClN6O2

> <MOLECULAR_WEIGHT>
557.88

> <EXACT_MASS>
556.098915

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0404388868290457

> <JCHEM_AVERAGE_POLARIZABILITY>
51.65542193014333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-[(4-phenoxyphenyl)amino]-5H,6H-pyrido[4,3-d]pyrimidin-5-one hydrochloride

> <JCHEM_LOGP>
5.035819734741699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.232853978342149

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.898350330040643

> <JCHEM_PKA_STRONGEST_BASIC>
8.93988186712273

> <JCHEM_POLAR_SURFACE_AREA>
91.41000000000001

> <JCHEM_REFRACTIVITY>
137.8937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-[(4-phenoxyphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003294

> <NAME>
Denfivontinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB17159

> <DRUG_NAME>
Denfivontinib

> <CAS_NUMBER>
1457983-33-3

> <UNII>
01ZQ25VJAL

$$$$