Mrv1718012181711412D          

 31 32  0  0  0  0            999 V2000
    3.7525    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9622    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -1.4360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    1.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -0.0285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  2  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 19 27  1  0  0  0  0
 27 21  1  0  0  0  0
 28 11  1  0  0  0  0
 29 21  2  0  0  0  0
 19 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002597

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](CO)(NC(=O)C1=CC(=CN1)C1=CC(NC(C)C)=NC=C1Cl)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2N4O2.ClH/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H/t19-;/m1./s1

> <INCHI_KEY>
DKGYQCPFBWFTHM-FSRHSHDFSA-N

> <FORMULA>
C21H23Cl3N4O2

> <MOLECULAR_WEIGHT>
469.79

> <EXACT_MASS>
468.0886591

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.218408415766824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.6198465120000005

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.958948211521072

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.776840772849848

> <JCHEM_PKA_STRONGEST_BASIC>
4.649450134916051

> <JCHEM_POLAR_SURFACE_AREA>
90.03999999999999

> <JCHEM_REFRACTIVITY>
117.5081

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-chloro-2-(isopropylamino)pyridin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002597

> <NAME>
Ulixertinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB13930

> <DRUG_NAME>
Ulixertinib

> <CAS_NUMBER>
1956366-10-1

> <UNII>
3K792HRQ8B

$$$$