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

ID: ALA4850749

PubChem CID: 164612169

Max Phase: Preclinical

Molecular Formula: C16H19N3O

Molecular Weight: 269.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(NCCC(O)c1ccccc1N)c1ccccc1

Standard InChI:  InChI=1S/C16H19N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9,15,20H,10-11,17H2,(H2,18,19)

Standard InChI Key:  OJKRZGJRUOAGPO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.1207   -3.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1120   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181   -3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068   -3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -3.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -5.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149   -5.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6122   -6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009   -5.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922   -5.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -6.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8163   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0954   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4016   -2.1618    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
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850749

   ---

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: 269.35

Molecular Weight (Monoisotopic): 269.1528

AlogP: 2.31

#Rotatable Bonds: 5

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: 11.34

CX LogP: 1.50

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -0.09

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