Mrv0541 05041405012D          

 28 31  0  0  0  0            999 V2000
   -3.0985    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    4.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543    5.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    3.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    5.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    5.8847    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    1.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    3.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    1.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    2.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    3.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    5.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    3.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    4.2707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  2  0  0  0  0
 24 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12638

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCCCN1C(SC2=C(I)C=C3OCOC3=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
SUPVGFZUWFMATN-UHFFFAOYSA-N

> <FORMULA>
C18H21IN6O2S

> <MOLECULAR_WEIGHT>
512.368

> <EXACT_MASS>
512.049138056

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0027410395929124

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94704651537644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.586780053666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361050327547563

> <JCHEM_PKA_STRONGEST_BASIC>
10.545009203806314

> <JCHEM_POLAR_SURFACE_AREA>
100.11000000000001

> <JCHEM_REFRACTIVITY>
119.53999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12638

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zelavespib

> <SYNONYMS>
8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine; 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine; 9H-purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)-

> <SALTS>
Zelavespib dihydrochloride

$$$$