Mrv1909 05201915242D          

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M  END
> <DATABASE_ID>
DB15393

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC(COC2=C3OC=CC3=C(NC3=CC=C(Cl)C=C3)N=N2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)

> <INCHI_KEY>
QFCXANHHBCGMAS-UHFFFAOYSA-N

> <FORMULA>
C20H16ClN5O3

> <MOLECULAR_WEIGHT>
409.83

> <EXACT_MASS>
409.0941671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64708857309192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.9771084599999997

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.253929197142071

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279079876627211

> <JCHEM_PKA_STRONGEST_BASIC>
2.0463536862687337

> <JCHEM_POLAR_SURFACE_AREA>
102.17

> <JCHEM_REFRACTIVITY>
109.0455

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15393

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Telatinib

> <SYNONYMS>
Telatinib

$$$$