N-(3-(2-Aminophenyl)-3-oxopropyl)acetimidamide

ID: ALA4874735

PubChem CID: 164626768

Max Phase: Preclinical

Molecular Formula: C11H15N3O

Molecular Weight: 205.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=N)NCCC(=O)c1ccccc1N

Standard InChI:  InChI=1S/C11H15N3O/c1-8(12)14-7-6-11(15)9-4-2-3-5-10(9)13/h2-5H,6-7,13H2,1H3,(H2,12,14)

Standard InChI Key:  WIXQPBURRNZXBE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.1952   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -3.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -4.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -5.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -5.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 10 15  1  0
  7  9  1  0
  4  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874735

   ---

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: 205.26

Molecular Weight (Monoisotopic): 205.1215

AlogP: 1.43

#Rotatable Bonds: 4

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: 12.65

CX LogP: 0.61

CX LogD: -1.81

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: 0.14

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