Mrv1718009151814062D          

 34 37  0  0  0  0            999 V2000
   -1.0336    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4414   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -3.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    2.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06374

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCCC1=CC=C(CN(CC)C2=C(C=CC(OC)=C2)[C@@H]2CCC3=CC(O)=CC=C3C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1

> <INCHI_KEY>
SIFNOOUKXBRGGB-AREMUKBSSA-N

> <FORMULA>
C30H38N2O2

> <MOLECULAR_WEIGHT>
458.646

> <EXACT_MASS>
458.293328472

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.1601254235856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.228026737607293

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.579810687609621

> <JCHEM_PKA_STRONGEST_BASIC>
9.964230019475007

> <JCHEM_POLAR_SURFACE_AREA>
44.730000000000004

> <JCHEM_REFRACTIVITY>
143.1693

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06374

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Elacestrant

> <SYNONYMS>
(2R)-2-(2-(ethyl-((4-(2-(ethylamino)ethyl)phenyl)methyl)amino)-4-methoxy-phenyl)tetralin-6-ol; (6R)-6-(2-(ethyl((4-(2- (ethylamino)ethyl)phenyl)methyl)amino)-4-methoxyphenyl)- 5,6,7,8-tetrahydronaphthalen-2-ol; 2-naphthalenol, 6-(2-(ethyl((4-(2-(ethylamino)ethyl)phenyl)methyl)amino)-4-methoxyphenyl)-5,6,7,8-tetrahydro-, (6R)-; Elacestrant

> <PRODUCTS>
Orserdu

> <INTERNATIONAL_BRANDS>
Orserdu

$$$$