Mrv1652310201623282D          

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M  END
> <DATABASE_ID>
DB12147

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

> <INCHI_KEY>
OLAHOMJCDNXHFI-UHFFFAOYSA-N

> <FORMULA>
C25H30N6O2

> <MOLECULAR_WEIGHT>
446.555

> <EXACT_MASS>
446.24302423

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9954558923817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-{2-[(propan-2-yl)amino]ethyl}quinoxalin-6-amine

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.5172529893333344

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.718006907296823

> <JCHEM_POLAR_SURFACE_AREA>
77.33

> <JCHEM_REFRACTIVITY>
139.31910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dimethoxyphenyl)-N-[2-(isopropylamino)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12147

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Erdafitinib

> <SYNONYMS>
Erdafitinib

> <PRODUCTS>
Balversa

$$$$