705
  Mrv0541 02231214562D          

 32 35  0  0  0  0            999 V2000
    2.3645    1.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    2.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00705

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

> <INCHI_KEY>
WHBIGIKBNXZKFE-UHFFFAOYSA-N

> <FORMULA>
C22H28N6O3S

> <MOLECULAR_WEIGHT>
456.561

> <EXACT_MASS>
456.194359482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8605215425202517

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99476057423584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazine-1-carbonyl)-1H-indol-5-yl]methanesulfonamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.0243265383333338

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.256431135871985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.392343339856097

> <JCHEM_PKA_STRONGEST_BASIC>
6.815334006471416

> <JCHEM_POLAR_SURFACE_AREA>
110.43

> <JCHEM_REFRACTIVITY>
126.64340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00705

> <SECONDARY_ACCESSION_NUMBERS>
APRD00149; DB08563

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Delavirdine

> <SYNONYMS>
(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide); 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine; 2-(4-(5-methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine; Delavirdin; Delavirdina; Delavirdine; Delavirdinum; N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide; N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide

> <PRODUCTS>
Rescriptor

> <SALTS>
Delavirdine mesylate

$$$$