Mrv1909 07192106062D          

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M  END
> <DATABASE_ID>
DBSALT003188

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC(NC3=CC=C4NN=CC4=C3)=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2.CH4O3S/c1-16(2)29-25(33)15-34-20-6-3-5-17(12-20)26-27-14-21-23(7-4-8-24(21)31-26)30-19-9-10-22-18(11-19)13-28-32-22;1-5(2,3)4/h3-14,16,30H,15H2,1-2H3,(H,28,32)(H,29,33);1H3,(H,2,3,4)

> <INCHI_KEY>
BGNMZPDNJWWQCU-UHFFFAOYSA-N

> <FORMULA>
C27H28N6O5S

> <MOLECULAR_WEIGHT>
548.62

> <EXACT_MASS>
548.1841892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005965513352378354

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08632087314574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{5-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide; methanesulfonic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.019955403666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021696367644639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156699296833281

> <JCHEM_PKA_STRONGEST_BASIC>
3.7883002651126807

> <JCHEM_POLAR_SURFACE_AREA>
104.82

> <JCHEM_REFRACTIVITY>
141.14700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003188

> <NAME>
Belumosudil mesylate

> <DRUG_DRUGBANK_ID>
DB16703

> <DRUG_NAME>
Belumosudil

> <CAS_NUMBER>
2109704-99-4

> <UNII>
6MX7XE1M0U

$$$$