Mrv0541 02241214202D          

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M  END
> <DATABASE_ID>
DB06809

> <DATABASE_NAME>
drugbank

> <SMILES>
C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

> <INCHI_KEY>
YIQPUIGJQJDJOS-UHFFFAOYSA-N

> <FORMULA>
C28H54N8

> <MOLECULAR_WEIGHT>
502.782

> <EXACT_MASS>
502.447143768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.056337971206864

> <JCHEM_AVERAGE_POLARIZABILITY>
60.6477600606026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.4335920706666668

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.229791840427879

> <JCHEM_POLAR_SURFACE_AREA>
78.66

> <JCHEM_REFRACTIVITY>
155.01339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06809

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Plerixafor

> <SYNONYMS>
1,1'-(1,4-phenylenebis(methylene))bis-1,4,8,11-tetraazacyclotetradecane; 1,4,8,11-tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-; Plerixafor

> <PRODUCTS>
Mozobil; Plerixafor; Plerixafor Accord; Plerixafor Injection

> <INTERNATIONAL_BRANDS>
Mozobil

> <SALTS>
Plerixafor octahydrochloride

$$$$