Mrv1909 07192106112D          

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M  END
> <DATABASE_ID>
DBSALT003189

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(F)(F)F.CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=C(C=CC=C2)C(NC2=CC=C3NN=CC3=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2.C3H3F3O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22;4-3(5,6)1-2(7)8/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31);1H2,(H,7,8)

> <INCHI_KEY>
PBWWPJDQYJXRII-UHFFFAOYSA-N

> <FORMULA>
C29H27F3N6O4

> <MOLECULAR_WEIGHT>
580.568

> <EXACT_MASS>
580.204587862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012101238768893454

> <JCHEM_AVERAGE_POLARIZABILITY>
49.546148684154936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide; 3,3,3-trifluoropropanoic acid

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.646330507666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.824954927159117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.075225159821455

> <JCHEM_PKA_STRONGEST_BASIC>
4.1074311691529815

> <JCHEM_POLAR_SURFACE_AREA>
104.82

> <JCHEM_REFRACTIVITY>
141.4605

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-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>
DBSALT003189

> <NAME>
Belumosudil trifluoroacetate

> <DRUG_DRUGBANK_ID>
DB16703

> <DRUG_NAME>
Belumosudil

> <CAS_NUMBER>
1243152-02-4

> <UNII>
LL4OG4RZ5D

$$$$