Mrv1909 11232223242D          

 49 54  0  0  1  0            999 V2000
    7.5658   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4793  -12.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313  -13.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7764  -14.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9694  -14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174  -13.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284  -14.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804  -15.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9415  -14.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153  -15.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027  -11.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671  -10.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6298   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 N   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
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17171

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=NC(NC2CCN(CC3=CC=C4N(C[C@H](C)N5CCN(CC5)S(C)(=O)=O)C(=CC4=C3C)C#N)CC2)=C2C=C(CC(F)(F)F)SC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1

> <INCHI_KEY>
BGGALFIXXQOTPY-NRFANRHFSA-N

> <FORMULA>
C33H42F3N9O2S2

> <MOLECULAR_WEIGHT>
717.88

> <EXACT_MASS>
717.285498465

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.223935562253039

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13005549373929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S)-2-(4-methanesulfonylpiperazin-1-yl)propyl]-4-methyl-5-[(4-{[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.160121416666668

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.900565368483807

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.457743716159882

> <JCHEM_PKA_STRONGEST_BASIC>
8.758889495118654

> <JCHEM_POLAR_SURFACE_AREA>
122.42

> <JCHEM_REFRACTIVITY>
189.91909999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-(4-methanesulfonylpiperazin-1-yl)propyl]-4-methyl-5-[(4-{[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]indole-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17171

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ziftomenib

> <SYNONYMS>
(s)-4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1-(2-(4-(methylsulfonyl)piperazin-1-yl)propyl)-1h-indole-2-carbonitrile; 1h-indole-2-carbonitrile, 4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)-1-piperidinyl)methyl)-1-((2s)-2-(4-(methylsulfonyl)-1-piperazinyl)propyl)-; Menin-mll interaction inhibitor ko 539

$$$$