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

ID: ALA4871725

PubChem CID: 164623471

Max Phase: Preclinical

Molecular Formula: C11H17N3O

Molecular Weight: 207.28

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H17N3O/c1-8(12)14-7-6-11(15)9-4-2-3-5-10(9)13/h2-5,11,15H,6-7,13H2,1H3,(H2,12,14)

Standard InChI Key:  LQVGUUBVKCMHNP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   16.2603   -7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2516   -6.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9717   -7.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5577   -7.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8464   -7.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438   -7.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1484   -8.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8638   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4458   -9.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7519  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405  -10.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -9.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7344   -8.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1658  -10.4055    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  1  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:

   

   ALA4871725

   ---

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: 207.28

Molecular Weight (Monoisotopic): 207.1372

AlogP: 1.28

#Rotatable Bonds: 4

Polar Surface Area: 82.13

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.75

CX LogP: -0.52

CX LogD: -2.77

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 0.43

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