Mrv1909 01132020162D          

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M  END
> <DATABASE_ID>
DB11697

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCCC1)OC1=CC=C2NC3=NC=CC(=N3)C3=CC(COC\C=C\COCC1=C2)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+

> <INCHI_KEY>
HWXVIOGONBBTBY-ONEGZZNKSA-N

> <FORMULA>
C28H32N4O3

> <MOLECULAR_WEIGHT>
472.589

> <EXACT_MASS>
472.247440906

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9864454758567004

> <JCHEM_AVERAGE_POLARIZABILITY>
52.321591302384874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16E)-11-[2-(pyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.1^{2,6}.1^{8,12}]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.575537867000001

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.096381834345566

> <JCHEM_PKA_STRONGEST_BASIC>
8.85704273495768

> <JCHEM_POLAR_SURFACE_AREA>
68.74

> <JCHEM_REFRACTIVITY>
139.42579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11697

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pacritinib

> <SYNONYMS>
Pacritinib; Pacritinibum

> <PRODUCTS>
Vonjo

$$$$