Mrv1652310201623462D          

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M  END
> <DATABASE_ID>
DB12267

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)N1CCC(CC1)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

> <INCHI_KEY>
AILRADAXUVEEIR-UHFFFAOYSA-N

> <FORMULA>
C29H39ClN7O2P

> <MOLECULAR_WEIGHT>
584.1

> <EXACT_MASS>
583.2591382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09632241862066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
3.6589999999999967

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.704093914680158

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.881749684402603

> <JCHEM_PKA_STRONGEST_BASIC>
8.536606033648397

> <JCHEM_POLAR_SURFACE_AREA>
85.86000000000001

> <JCHEM_REFRACTIVITY>
164.77139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N4-[2-(dimethylphosphoryl)phenyl]-N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12267

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Brigatinib

> <SYNONYMS>
Brigatinib

> <PRODUCTS>
Alunbrig

$$$$