Mrv1652310211601532D          

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M  END
> <DATABASE_ID>
DB12729

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

> <INCHI_KEY>
MGGBYMDAPCCKCT-UHFFFAOYSA-N

> <FORMULA>
C29H40N8O3S

> <MOLECULAR_WEIGHT>
580.75

> <EXACT_MASS>
580.294408354

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07031511781943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.5907443035213156

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.062431556331944

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.541340448597705

> <JCHEM_PKA_STRONGEST_BASIC>
8.49121873895078

> <JCHEM_POLAR_SURFACE_AREA>
115.82

> <JCHEM_REFRACTIVITY>
164.78399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12729

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ASP-3026

$$$$