4-Guanidinobutyl-2,4,6-trifluorobenzoate

ID: ALA4790654

PubChem CID: 162670525

Max Phase: Preclinical

Molecular Formula: C12H14F3N3O2

Molecular Weight: 289.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCCOC(=O)c1c(F)cc(F)cc1F

Standard InChI:  InChI=1S/C12H14F3N3O2/c13-7-5-8(14)10(9(15)6-7)11(19)20-4-2-1-3-18-12(16)17/h5-6H,1-4H2,(H4,16,17,18)

Standard InChI Key:  DCBRNNCNIMEFRW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   16.5048   -9.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2125   -9.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9202   -9.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2125   -8.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6279   -9.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3356   -9.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433   -9.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7510   -9.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4587   -9.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665   -9.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8742   -9.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665  -10.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7975   -9.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0903   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0899  -10.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8025  -10.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069  -10.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7991   -8.3795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2159  -10.8272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3827  -10.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
 13 18  1  0
 17 19  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790654

   ---

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: 289.26

Molecular Weight (Monoisotopic): 289.1038

AlogP: 1.52

#Rotatable Bonds: 6

Polar Surface Area: 88.20

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.87

CX LogP: 1.85

CX LogD: -0.56

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.32

Np Likeness Score: -0.61

References

1. Luo S,Xu S,Liu J,Ma F,Zhu YZ.  (2020)  Design and synthesis of novel SCM-198 analogs as cardioprotective agents: Structure-activity relationship studies and biological evaluations.,  200  [PMID:32485530] [10.1016/j.ejmech.2020.112469]

Source

Source(1):

• Scientific Literature