Mrv1652310201623102D          

 35 37  0  0  1  0            999 V2000
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    1.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1834    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6908    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2727    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.7145    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12005

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

> <INCHI_KEY>
VFCRKLWBYMDAED-REWPJTCUSA-N

> <FORMULA>
C27H41F2N5O

> <MOLECULAR_WEIGHT>
489.656

> <EXACT_MASS>
489.327917286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.4894001281407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino}-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}-1H-imidazol-4-yl)pentanamide

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.502433809858386

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.477693560891344

> <JCHEM_PKA_STRONGEST_BASIC>
10.45284913268147

> <JCHEM_POLAR_SURFACE_AREA>
70.98

> <JCHEM_REFRACTIVITY>
138.14409999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino}-N-(1-{1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl}imidazol-4-yl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12005

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nirogacestat

> <SYNONYMS>
Nirogacestat

> <PRODUCTS>
Ogsiveo

$$$$