Mrv1909 02092017072D          

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M  END
> <DATABASE_ID>
DB03044

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

> <INCHI_KEY>
MVCOAUNKQVWQHZ-UHFFFAOYSA-N

> <FORMULA>
C31H37N5O3

> <MOLECULAR_WEIGHT>
527.6572

> <EXACT_MASS>
527.289640075

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3771808839673709

> <JCHEM_AVERAGE_POLARIZABILITY>
59.68542213479973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
6.370042223333334

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.87807592516731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.322262878625999

> <JCHEM_PKA_STRONGEST_BASIC>
6.782266725743871

> <JCHEM_POLAR_SURFACE_AREA>
80.65

> <JCHEM_REFRACTIVITY>
157.00989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03044

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00616

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Doramapimod

> <SYNONYMS>
Doramapimod

$$$$