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

ID: ALA4863680

PubChem CID: 164620476

Max Phase: Preclinical

Molecular Formula: C11H16ClN3O

Molecular Weight: 241.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H16ClN3O/c1-7(13)15-5-4-11(16)9-6-8(12)2-3-10(9)14/h2-3,6,11,16H,4-5,14H2,1H3,(H2,13,15)

Standard InChI Key:  IAFUJPLCPHMFGX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.5366  -10.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -9.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479  -10.8441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340  -10.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227  -10.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200  -10.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246  -11.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401  -12.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220  -12.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307  -12.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281  -13.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168  -12.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081  -12.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107  -11.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420  -13.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961  -11.7218    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  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
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863680

   ---

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: 241.72

Molecular Weight (Monoisotopic): 241.0982

AlogP: 1.93

#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: 0.05

CX LogD: -2.17

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.37

Np Likeness Score: 0.07

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