Mrv0541 08221314162D          

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M  END
> <DATABASE_ID>
DBSALT000816

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H33N3O5.ClH/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37;/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38);1H

> <INCHI_KEY>
IQOJZZHRYSSFJM-UHFFFAOYSA-N

> <FORMULA>
C34H34ClN3O5

> <MOLECULAR_WEIGHT>
600.104

> <EXACT_MASS>
599.21869892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9580489964639917

> <JCHEM_AVERAGE_POLARIZABILITY>
62.25321357799056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide hydrochloride

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.812569417000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.921161156978739

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884787614988003

> <JCHEM_PKA_STRONGEST_BASIC>
8.35864672705135

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
165.20469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000816

> <NAME>
Elacridar hydrochloride

> <DRUG_DRUGBANK_ID>
DB04881

> <DRUG_NAME>
Elacridar

> <CAS_NUMBER>
143851-98-3

> <UNII>
NX2BHH1A5B

$$$$