prefuroplocamioid

ID: ALA2271701

PubChem CID: 10022698

Max Phase: Preclinical

Molecular Formula: C10H14Br2Cl2O

Molecular Weight: 380.94

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H14Br2Cl2O/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,5,9,15H,4,6H2,1-2H3/b7-3-,8-5-/t9-,10-/m1/s1

Standard InChI Key:  MWLCSTLCEIAZQL-WMXROQPDSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   27.7168   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4313   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1457   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8602   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1457   -3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5748   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2892   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0037   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2892   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0037   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5748   -1.4959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.0037   -0.6709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.4313   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1457   -1.4959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.7127   -2.3166    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271701

   PREFUROPLOCAMIOID

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: 380.94

Molecular Weight (Monoisotopic): 377.8788

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.55

Np Likeness Score: 1.34

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