Mrv2304 09112316072D          

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   -5.6240   -5.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18087

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CC=C(CNC2=CC(=NC=N2)C2=CN=C3C=C(OCCCN4CCCC4)C=CN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N8O/c1-35-20-24(18-34-35)23-7-5-22(6-8-23)17-30-28-16-26(32-21-33-28)27-19-31-29-15-25(9-13-37(27)29)38-14-4-12-36-10-2-3-11-36/h5-9,13,15-16,18-21H,2-4,10-12,14,17H2,1H3,(H,30,32,33)

> <INCHI_KEY>
LVMAULGVWBINFP-UHFFFAOYSA-N

> <FORMULA>
C29H32N8O

> <MOLECULAR_WEIGHT>
508.63

> <EXACT_MASS>
508.269907682

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.993358048934172

> <JCHEM_AVERAGE_POLARIZABILITY>
58.95583694888798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[4-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-6-{7-[3-(pyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl}pyrimidin-4-amine

> <JCHEM_LOGP>
2.9826405323333356

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.461536103996146

> <JCHEM_PKA_STRONGEST_BASIC>
9.253187572043638

> <JCHEM_POLAR_SURFACE_AREA>
85.4

> <JCHEM_REFRACTIVITY>
163.29059999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{[4-(1-methylpyrazol-4-yl)phenyl]methyl}-6-{7-[3-(pyrrolidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl}pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18087

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IDRX-42

$$$$