N-(4-methoxyphenyl)-3-nitro-4-propoxybenzamide

Names and Identifiers

Canonical SMILES: CCCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-]

Standard InChI: InChI=1S/C17H18N2O5/c1-3-10-24-16-9-4-12(11-15(16)19(21)22)17(20)18-13-5-7-14(23-2)8-6-13/h4-9,11H,3,10H2,1-2H3,(H,18,20)

Standard InChI Key: ASDOJUATGPRESG-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.3667    2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 12 11  1  0
 12 13  2  0
 13  4  1  0
 14 12  1  0
 14 15  2  0
 16 14  1  0
 17 16  1  0
 17 18  1  0
 19 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  2  0
 20 23  1  0
 23 24  1  0
M  CHG  2   1  -1   2   1
M  END

Alternative Forms

Parent:

ALA5089719
---

Associated Targets(Human)

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 330.34	Molecular Weight (Monoisotopic): 330.1216	AlogP: 3.64	#Rotatable Bonds: 7
Polar Surface Area: 90.70	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.80	CX Basic pKa: ┄	CX LogP: 3.57	CX LogD: 3.57
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.62	Np Likeness Score: -1.62

References

1. Liu Y, Li J, Gu Y, Ma L, Cen S, Peng Z, Hu L.. (2022) Synthesis and structure-activity relationship study of new biaryl amide derivatives and their inhibitory effects against hepatitis C virus., 228 [PMID:34883293] [10.1016/j.ejmech.2021.114033]

Source

Source(1):

Scientific Literature