Mrv1909 09132222542D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16938

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C=CC=C3Cl)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
MNLHFGXIUJNDAF-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O

> <MOLECULAR_WEIGHT>
432.35

> <EXACT_MASS>
431.1279658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5297340556898167

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08524055533371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292878811476

> <JCHEM_PKA_STRONGEST_BASIC>
7.792975667370079

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
119.4153

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16938

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
D-157495

> <SYNONYMS>
2,4-quinazolinediamine, 5-((1-((2,6-dichlorophenyl)methyl)-4-piperidinyl)methoxy)-; 5-(1-(2,6-dichlorobenzyl)-piperidin-4-yl)methoxyquinazoline-2,4-diamine; 5-[1-(2,6-Dichlorobenzyl)-Piperidin-4-yl]Methoxyquinazoline-2,4-Diamine; RG-3039; RG3039

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