Mrv1909 02152317512D          

 32 33  0  0  1  0            999 V2000
    9.9085   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5582   -5.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -4.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -4.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -3.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8283   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -0.9151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6679   -0.2915    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.1785   -3.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186   -3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -4.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -3.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0688   -4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8789   -4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2290   -3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0477   -3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2036   -4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9099   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8940   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1717   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287   -1.5388    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB17536

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1

> <INCHI_KEY>
LQNMCWOJACNQQM-PMACEKPBSA-N

> <FORMULA>
C22H27N5O5

> <MOLECULAR_WEIGHT>
441.488

> <EXACT_MASS>
441.201218989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9897858874807625

> <JCHEM_AVERAGE_POLARIZABILITY>
45.49024078995908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-6-diazo-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-5-oxohexanoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
-0.06421345154261138

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.089327569456715

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.986713611547405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9461239745787047

> <JCHEM_POLAR_SURFACE_AREA>
134.42999999999998

> <JCHEM_REFRACTIVITY>
114.77830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17536

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sirpiglenastat

> <SYNONYMS>
(-)-sirpiglenastat; (s)-isopropyl 2-((s)-2-acetamido-3-(1h-indol-3-yl)propanamido)-6-diazo-5-oxohexanoate; L-norleucine, n-acetyl-l-tryptophyl-6-diazo-5-oxo-, 1-methylethyl ester; Propan-2-yl (2s)-2-((n-acetyl-l-tryptophyl)amino)-6-diazo-5-oxohexanoate

$$$$