Mrv0541 05041405022D          

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M  END
> <DATABASE_ID>
DB11805

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

> <INCHI_KEY>
OUKYUETWWIPKQR-UHFFFAOYSA-N

> <FORMULA>
C27H32ClN5O5

> <MOLECULAR_WEIGHT>
542.026

> <EXACT_MASS>
541.209196866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8677978650528589

> <JCHEM_AVERAGE_POLARIZABILITY>
57.309721033796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.1983316539999995

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.610002786198814

> <JCHEM_PKA_STRONGEST_BASIC>
7.7948196987268465

> <JCHEM_POLAR_SURFACE_AREA>
90.44000000000003

> <JCHEM_REFRACTIVITY>
143.643

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11805

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Saracatinib

> <SYNONYMS>
Saracatinib

$$$$