Mrv1909 07192106162D          

 34 38  0  0  0  0            999 V2000
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   -0.7146   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5737    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16703

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

> <INCHI_KEY>
GKHIVNAUVKXIIY-UHFFFAOYSA-N

> <FORMULA>
C26H24N6O2

> <MOLECULAR_WEIGHT>
452.518

> <EXACT_MASS>
452.196074037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012101238768893454

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54614877463392

> <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

> <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>
7

> <JCHEM_RULE_OF_FIVE>
1

> <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>
DB16703

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Belumosudil

> <SYNONYMS>
Belumosudil

> <PRODUCTS>
Rezurock

> <INTERNATIONAL_BRANDS>
Rezurock

> <SALTS>
Belumosudil mesylate; Belumosudil trifluoroacetate

$$$$