N-(4-fluorobenzyl)ethanimidamide hydrobromide

ID: ALA4649559

PubChem CID: 156021996

Max Phase: Preclinical

Molecular Formula: C9H12BrFN2

Molecular Weight: 166.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.CC(=N)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C9H11FN2.BrH/c1-7(11)12-6-8-2-4-9(10)5-3-8;/h2-5H,6H2,1H3,(H2,11,12);1H

Standard InChI Key:  WYQQHWWTMYGWKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   31.7157   -6.0753    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   35.0078   -5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7158   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4241   -5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4241   -5.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7184   -6.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0078   -5.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1322   -6.2293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.2998   -4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5876   -5.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8795   -4.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1714   -5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8795   -3.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END

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: 166.20

Molecular Weight (Monoisotopic): 166.0906

AlogP: 1.91

#Rotatable Bonds: 2

Polar Surface Area: 35.88

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.16

CX LogP: 1.18

CX LogD: -1.23

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.51

Np Likeness Score: -0.70

References

1. Maccallini C, Arias F, Gallorini M, Amoia P, Ammazzalorso A, De Filippis B, Fantacuzzi M, Giampietro L, Cataldi A, Camacho ME, Amoroso R..  (2020)  Antiglioma Activity of Aryl and Amido-Aryl Acetamidine Derivatives Targeting iNOS: Synthesis and Biological Evaluation.,  11  (7): [PMID:32676156] [10.1021/acsmedchemlett.0c00285]

Source

Source(1):

• Scientific Literature