Mrv0541 02231216392D          

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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>
InChIKey=MVCOAUNKQVWQHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.731204437863575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
527.289640075

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H37N5O3

> <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_MASS>
527.6572

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.581485073582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464862770441718

> <JCHEM_PKA_STRONGEST_BASIC>
6.782270127093942

> <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>
doramapimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea

$$$$