N-dibenzofuran-3-yl-5-nitro-furan-2-carboxamide

ID: ALA5200693

Cas Number: 329198-87-0

PubChem CID: 2866412

Product Number: S413577, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H10N2O5

Molecular Weight: 322.28

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C17H10N2O5/c20-17(14-7-8-16(24-14)19(21)22)18-10-5-6-12-11-3-1-2-4-13(11)23-15(12)9-10/h1-9H,(H,18,20)

Standard InChI Key:  URUVDCCYSJEGQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4153   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 12 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 18  1  0
 19 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 20 24  1  0
M  CHG  2   6   1   7  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5200693

   STING inhibitor C-178

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.28

Molecular Weight (Monoisotopic): 322.0590

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 98.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.18

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -1.49

References

1. Liu Y, Lu X, Qin N, Qiao Y, Xing S, Liu W, Feng F, Liu Z, Sun H..  (2021)  STING, a promising target for small molecular immune modulator: A review.,  211  [PMID:33360799] [10.1016/j.ejmech.2020.113113]

Source

Source(1):

• Scientific Literature