Mrv1652310201622382D          

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   -1.5214    1.1880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11671

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=C(C(C)=NS2)C(=O)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3

> <INCHI_KEY>
SMFXSYMLJDHGIE-UHFFFAOYSA-N

> <FORMULA>
C28H33N5O2S

> <MOLECULAR_WEIGHT>
503.67

> <EXACT_MASS>
503.235496497

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.478536969772655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-aminopropyl)-N-(1-{5-benzyl-3-methyl-4-oxo-4H,5H-[1,2]thiazolo[5,4-d]pyrimidin-6-yl}-2-methylpropyl)-4-methylbenzamide

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.193793334666669

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767207754022158

> <JCHEM_POLAR_SURFACE_AREA>
91.89

> <JCHEM_REFRACTIVITY>
146.30820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-aminopropyl)-N-(1-{5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl}-2-methylpropyl)-4-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11671

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-4877

$$$$