furoplocamioid C

ID: ALA2271699

PubChem CID: 10046328

Max Phase: Preclinical

Molecular Formula: C10H14Br2Cl2O2

Molecular Weight: 396.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Br)(CCl)[C@@H]1C[C@H](O)[C@](C)(/C(Cl)=C/Br)O1

Standard InChI:  InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8-,9?,10-/m0/s1

Standard InChI Key:  KUMNGEFTSKDDEM-UYDRKTNISA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   15.8916   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5595   -2.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2278   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9716   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1475   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101   -2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0226   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5985   -3.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6065   -2.6555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1834   -4.2505    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.4550   -0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1068   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091   -2.2487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6889   -3.2587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  3  7  1  1
  6  8  2  0
  6  9  1  0
  8 10  1  0
  4 11  1  6
  1 12  1  6
 12 13  1  0
 13 14  1  0
 12 15  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271699

   FUROPLOCAMIOID C

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: 396.93

Molecular Weight (Monoisotopic): 393.8738

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 1.25

References

1. Argandoña VH, Rovirosa J, San-Martín A, Riquelme A, Díaz-Marrero AR, Cueto M, Darias J, Santana O, Guadaño A, González-Coloma A..  (2002)  Antifeedant effects of marine halogenated monoterpenes.,  50  (24): [PMID:12428955] [10.1021/jf025857p]

Source

Source(1):

• Scientific Literature