Conoidin A

ID: ALA4860684

Cas Number: 18080-67-6(DMSO)

PubChem CID: 511509

Product Number: C580351, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H8Br2N2O2

Molecular Weight: 347.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc21

Standard InChI:  InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2

Standard InChI Key:  DQKNFTLRMZOAMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   17.4225  -10.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7251  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7518  -11.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4719  -12.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1422  -10.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8812  -12.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5777  -11.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5522  -10.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8342  -10.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8091   -9.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9037  -12.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2467  -10.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9669  -10.8023    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   20.2971  -12.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9926  -11.6259    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
 10 11  1  0
  7 12  1  0
  9 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
M  CHG  4   7   1  10   1  11  -1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4860684

   Conoidin A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 347.99

Molecular Weight (Monoisotopic): 345.8953

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 53.88

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: -0.12

References

1. Yoda T, Furuta M, Tsutsumi T, Ikeda S, Yukizawa S, Arai S, Morita A, Yamatoya K, Nakata K, Tomoshige S, Ohgane K, Furuyama Y, Sakaguchi K, Sugawara F, Kobayashi S, Ikekita M, Kuramochi K..  (2021)  Epo-C12 inhibits peroxiredoxin 1 peroxidase activity.,  41  [PMID:34015702] [10.1016/j.bmc.2021.116203]

Source

Source(1):

• Scientific Literature