Mrv0541 02231216062D          

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M  END
> <DATABASE_ID>
DB02295

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

> <INCHI_KEY>
VDYCDKRATGWFDA-UHFFFAOYSA-N

> <FORMULA>
C25H34N8O4S

> <MOLECULAR_WEIGHT>
542.654

> <EXACT_MASS>
542.242372306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949445721301017

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37268288992112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.052411993666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.264883012691765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.655930342363451

> <JCHEM_PKA_STRONGEST_BASIC>
9.295965854390273

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
151.78469999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02295

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

$$$$