Mrv0541 05041403292D          

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    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12920

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=NC3=C(N2)C=C(C=C3)C(C)(C)C)C[C@]([H])(C1)N(C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1

> <INCHI_KEY>
LXFOLMYKSYSZQS-LURJZOHASA-N

> <FORMULA>
C30H42N8O3

> <MOLECULAR_WEIGHT>
562.7063

> <EXACT_MASS>
562.33798725

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.175796445739314

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34033835492532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(propan-2-yl)[(1r,3s)-3-[2-(6-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl]amino]methyl}oxolane-3,4-diol

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.3081842196666633

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.867002756608137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.259732900151791

> <JCHEM_PKA_STRONGEST_BASIC>
9.047740221460923

> <JCHEM_POLAR_SURFACE_AREA>
151.23

> <JCHEM_REFRACTIVITY>
156.74939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12920

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pinometostat

> <SYNONYMS>
9H-PURIN-6-AMINE, 9-(5-DEOXY-5-((CIS-3-(2-(6-(1,1-DIMETHYLETHYL)-1H-BENZIMIDAZOL-2-YL)ETHYL)CYCLOBUTYL)(1-METHYLETHYL)AMINO)-.BETA.-D-RIBOFURANOSYL)-; Pinometostat; PINOMETOSTAT ANHYDROUS

$$$$