Mrv2304 09082320262D          

 36 40  0  0  1  0            999 V2000
    3.2004   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -5.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -6.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -6.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -5.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18057

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NN(C)C=C1NC1=NC=CC(=N1)C1=CNC2=C(NC(=O)[C@@H](C)N3CCN(C)CC3)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1

> <INCHI_KEY>
CVCVOSPZEVINRM-MRXNPFEDSA-N

> <FORMULA>
C25H31N9O2

> <MOLECULAR_WEIGHT>
489.584

> <EXACT_MASS>
489.260071274

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.5057702232570307

> <JCHEM_AVERAGE_POLARIZABILITY>
53.233098084646485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(3-{2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide

> <JCHEM_LOGP>
2.4375935308702568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.85124891246863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.988988276563024

> <JCHEM_PKA_STRONGEST_BASIC>
7.799326454243859

> <JCHEM_POLAR_SURFACE_AREA>
116.22999999999999

> <JCHEM_REFRACTIVITY>
151.52129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(3-{2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18057

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Golidocitinib

> <SYNONYMS>
(.alpha.r)-n-(3-(2-((3-methoxy-1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-1h-indol-7-yl)-.alpha.,4-dimethyl-1-piperazineacetamide; 1-piperazineacetamide, n-(3-(2-((3-methoxy-1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-1h-indol-7-yl)-.alpha.,4-dimethyl-, (.alpha.r)-

> <SALTS>
Golidocitinib hemi-ethyl acetate solvate

$$$$