N-(3-(2-Amino-5-chlorophenyl)-3-oxopropyl)acetimidamide

ID: ALA4872412

PubChem CID: 164622517

Max Phase: Preclinical

Molecular Formula: C11H14ClN3O

Molecular Weight: 239.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=N)NCCC(=O)c1cc(Cl)ccc1N

Standard InChI:  InChI=1S/C11H14ClN3O/c1-7(13)15-5-4-11(16)9-6-8(12)2-3-10(9)14/h2-3,6H,4-5,14H2,1H3,(H2,13,15)

Standard InChI Key:  IXGHZBUVQFQWAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.5390  -10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -9.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574  -10.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294  -10.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110  -10.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014  -10.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060  -11.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286  -12.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965  -12.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052  -13.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957  -13.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773  -13.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685  -12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781  -11.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236  -13.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494  -11.8382    0.0000 Cl  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
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872412

   ---

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: 239.71

Molecular Weight (Monoisotopic): 239.0825

AlogP: 2.08

#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: 1.21

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.33

Np Likeness Score: -0.40

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