Mrv2304 07132322272D          

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M  END
> <DATABASE_ID>
DBSALT003283

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H]1CN(CC2=CC(=CC(NC3=NC=C(Cl)C(=N3)C3=CNC4=C3C=CC(C)=C4)=C2)C2CC2)C[C@@H](C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN6.H2O/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36;/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35);1H2/t18-,19+;

> <INCHI_KEY>
ZBXHRUUVJWPXCW-AQDIUKAZSA-N

> <FORMULA>
C29H35ClN6O

> <MOLECULAR_WEIGHT>
519.09

> <EXACT_MASS>
518.2560875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.731793536427107

> <JCHEM_AVERAGE_POLARIZABILITY>
56.933644574742914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine hydrate

> <JCHEM_LOGP>
6.437652705666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.63436073354943

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.384895638087034

> <JCHEM_PKA_STRONGEST_BASIC>
9.486698731512028

> <JCHEM_POLAR_SURFACE_AREA>
68.86999999999999

> <JCHEM_REFRACTIVITY>
147.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003283

> <NAME>
Tuspetinib monohydrate

> <DRUG_DRUGBANK_ID>
DB15343

> <DRUG_NAME>
Tuspetinib

> <CAS_NUMBER>
2758339-04-5

> <UNII>
1YT25M37WR

$$$$