R-800

ID: ALA1908302

PubChem CID: 10377759

Max Phase: Preclinical

Molecular Formula: C16H16FNO

Molecular Weight: 257.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC[C@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)O1

Standard InChI:  InChI=1S/C16H16FNO/c17-13-7-6-12-8-14(10-18)19-16(15(12)9-13)11-4-2-1-3-5-11/h1-7,9,14,16H,8,10,18H2/t14-,16-/m1/s1

Standard InChI Key:  AFYFIUCXBSVQSE-GDBMZVCRSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  1  0  0  0  0  0999 V2000
   12.0574   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3526   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396   -0.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4018    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6396    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7868    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4862   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4862    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801   -1.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    1.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5686   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5768   -2.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6095   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  2  0
  5  1  1  0
  6  4  1  0
  7  6  1  0
  2  8  1  1
  9  4  1  0
 10  5  2  0
 11 10  1  0
 12 10  1  0
 13 14  1  0
  7 14  1  1
 15  8  2  0
 16  8  1  0
 17 15  1  0
 18 16  2  0
 19 18  1  0
  2 20  1  6
  7 21  1  6
  9 11  2  0
  3  7  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908302

   FENISOREX

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.31

Molecular Weight (Monoisotopic): 257.1216

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 3.08

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.21

References

1. Pelletier DJ, Gehlhaar D, Tilloy-Ellul A, Johnson TO, Greene N..  (2007)  Evaluation of a published in silico model and construction of a novel Bayesian model for predicting phospholipidosis inducing potential.,  47  (1): [PMID:17428028] [10.1021/ci6004542]

2. Lowe R, Glen RC, Mitchell JB..  (2010)  Predicting phospholipidosis using machine learning.,  7  (5): [PMID:20799726] [10.1021/mp100103e]

3. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

Source

Source(1):

• Scientific Literature