N-(3-(2-Aminophenyl)-3-oxopropyl)-4-(trifluoromethyl)benzimidamide

ID: ALA4879106

PubChem CID: 164626704

Max Phase: Preclinical

Molecular Formula: C17H16F3N3O

Molecular Weight: 335.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(NCCC(=O)c1ccccc1N)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C17H16F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8H,9-10,21H2,(H2,22,23)

Standard InChI Key:  FQRSYBSCBOAIIT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   22.1219   -1.3455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9391   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5305   -0.6378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9753   -4.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9666   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6867   -5.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2727   -5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5614   -4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8588   -5.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8634   -5.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5788   -6.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1608   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1695   -7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   -7.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555   -7.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7468   -6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4494   -5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8808   -7.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6709   -3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6626   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9500   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2444   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2563   -3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6430   -0.9303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 13 18  1  0
 10 12  1  0
  7  8  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  5  1  0
 21  2  1  0
  2 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879106

   ---

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: 335.33

Molecular Weight (Monoisotopic): 335.1245

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 78.97

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.09

CX LogP: 3.34

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -0.70

References

1. Arias F, Franco-Montalban F, Romero M, Carrión MD, Camacho ME..  (2021)  Synthesis, bioevaluation and docking studies of new imidamide derivatives as nitric oxide synthase inhibitors.,  44  [PMID:34218000] [10.1016/j.bmc.2021.116294]

Source

Source(1):

• Scientific Literature