Mrv1909 12102023082D          

 34 36  0  0  0  0            999 V2000
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   -2.2783    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -1.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    2.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    3.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -1.1373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  7  1  0  0  0  0
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 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 10  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 25 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
 28 32  2  0  0  0  0
  1 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003127

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=O)OC1=CC(NC(=O)C2(CN)CCN(CC2)C2=NC=NC3=C2C(C)=CN3)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O3.ClH/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3;/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27);1H

> <INCHI_KEY>
ZQRGQMCNRINKRN-UHFFFAOYSA-N

> <FORMULA>
C23H30ClN7O3

> <MOLECULAR_WEIGHT>
487.99

> <EXACT_MASS>
487.2098656

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0033390507773734

> <JCHEM_AVERAGE_POLARIZABILITY>
48.749031059059135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.1287237453333336

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.662982180608797

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354870565864264

> <JCHEM_PKA_STRONGEST_BASIC>
9.159288249614004

> <JCHEM_POLAR_SURFACE_AREA>
129.47

> <JCHEM_REFRACTIVITY>
127.73959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003127

> <NAME>
LX-7101 hydrochloride

> <DRUG_DRUGBANK_ID>
DB16009

> <DRUG_NAME>
LX-7101

> <CAS_NUMBER>
1374644-80-0

> <UNII>
S5G8WJ39X9

$$$$