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

ID: ALA4861016

PubChem CID: 164616559

Max Phase: Preclinical

Molecular Formula: C12H19N3O2

Molecular Weight: 237.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N)c(C(O)CCNC(C)=N)c1

Standard InChI:  InChI=1S/C12H19N3O2/c1-8(13)15-6-5-12(16)10-7-9(17-2)3-4-11(10)14/h3-4,7,12,16H,5-6,14H2,1-2H3,(H2,13,15)

Standard InChI Key:  MQQKNDLNJHUOKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   13.4208  -10.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4121   -9.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321  -10.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182  -10.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0069  -10.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043  -11.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088  -11.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0243  -12.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062  -12.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6149  -13.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123  -13.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010  -13.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923  -12.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8949  -11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3263  -13.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834  -11.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800  -12.2728    0.0000 C   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
 16 17  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861016

   ---

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: 237.30

Molecular Weight (Monoisotopic): 237.1477

AlogP: 1.29

#Rotatable Bonds: 5

Polar Surface Area: 91.36

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 12.75

CX LogP: -0.70

CX LogD: -2.93

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.35

Np Likeness Score: 0.33

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