N-(4-hexylphenyl)-5-nitro-furan-2-carboxamide

ID: ALA5176792

Cas Number: 2244881-69-2

PubChem CID: 149175126

Product Number: C420005, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H20N2O4

Molecular Weight: 316.36

Names and Identifiers

Canonical SMILES:  CCCCCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1

Standard InChI:  InChI=1S/C17H20N2O4/c1-2-3-4-5-6-13-7-9-14(10-8-13)18-17(20)15-11-12-16(23-15)19(21)22/h7-12H,2-6H2,1H3,(H,18,20)

Standard InChI Key:  WZVGWJZGQFSRBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5761    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -0.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
  4  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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  CHG  2   6   1   7  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5176792

   C-171

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: 316.36

Molecular Weight (Monoisotopic): 316.1423

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 85.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.79

CX Basic pKa: ┄

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.31

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