violacene

ID: ALA2271710

Cas Number: 54279-01-5

PubChem CID: 15096493

Max Phase: Preclinical

Molecular Formula: C10H13BrCl4

Molecular Weight: 354.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]1(/C=C/Cl)C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl

Standard InChI:  InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1

Standard InChI Key:  UJTXKWHTNURSMJ-VTLUXTFQSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   14.5004  -12.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5004  -12.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2124  -13.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244  -12.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244  -12.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2124  -11.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6401  -11.6649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7003  -12.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836  -13.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922  -14.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0758  -15.0418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7847  -11.6649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3296  -13.6129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7170  -12.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034  -13.2641    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  2  8  1  1
  2  9  1  0
  9 10  2  0
 10 11  1  0
  1 12  1  6
  4 13  1  6
  4 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271710

   VIOLACENE

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: 354.93

Molecular Weight (Monoisotopic): 351.8955

AlogP: 5.13

#Rotatable Bonds: 2

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 2.49

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