furoplocamioid A

ID: ALA2271697

PubChem CID: 11036721

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-VKLHAYQKSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.0860   -2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -2.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -2.6261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -4.2210    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -2.2193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.2292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -3.2292    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  1
 12 13  1  0
 13 14  1  0
 12 15  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271697

   FUROPLOCAMIOID A

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