Mrv1718012181711392D          

 32 34  0  0  0  0            999 V2000
   -0.0981   -0.9351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    3.5571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    3.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    2.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    1.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    1.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -2.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -2.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6867    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    1.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -3.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    1.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -2.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  9  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 19  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 20  2  0  0  0  0
 14 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13930

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2N4O2/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)/t19-/m1/s1

> <INCHI_KEY>
KSERXGMCDHOLSS-LJQANCHMSA-N

> <FORMULA>
C21H22Cl2N4O2

> <MOLECULAR_WEIGHT>
433.33

> <EXACT_MASS>
432.1119814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.392440086741615

> <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

> <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>
90.04

> <JCHEM_REFRACTIVITY>
117.50810000000004

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13930

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ulixertinib

> <SYNONYMS>
Ulixertinib

> <SALTS>
Ulixertinib hydrochloride

$$$$