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

ID: ALA4849749

PubChem CID: 164614407

Max Phase: Preclinical

Molecular Formula: C16H17N3O

Molecular Weight: 267.33

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H17N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H2,18,19)

Standard InChI Key:  YMUVYNNUPARJMB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.2292   -4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2205   -3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406   -4.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266   -4.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173   -5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327   -5.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234   -6.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094   -6.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007   -5.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033   -5.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347   -6.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9165   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   -2.8304    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  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
  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:

    ALA4849749

    ---

Associated Targets(Human)

NOS2 Tchem Nitric oxide synthase, inducible (1636 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 267.33Molecular Weight (Monoisotopic): 267.1372AlogP: 2.46#Rotatable Bonds: 5
Polar Surface Area: 78.97Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 11.23CX LogP: 2.46CX LogD: 0.06
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.34Np Likeness Score: -0.31

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