2-Amino-N-(2-hydrazinyl-2-oxoethyl)benzamide

ID: ALA4079319

PubChem CID: 137651078

Max Phase: Preclinical

Molecular Formula: C9H12N4O2

Molecular Weight: 208.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNC(=O)CNC(=O)c1ccccc1N

Standard InChI:  InChI=1S/C9H12N4O2/c10-7-4-2-1-3-6(7)9(15)12-5-8(14)13-11/h1-4H,5,10-11H2,(H,12,15)(H,13,14)

Standard InChI Key:  XANGKZFCZDQTRZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.6792   -9.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -8.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -8.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -8.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -8.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -9.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -7.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3921   -8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684   -9.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943   -8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255  -10.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653   -8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
  6 12  1  0
  2 10  2  0
  7 14  1  0
 15 11  2  0
 10  5  1  0
  5  1  2  0
  2  3  1  0
 15  4  1  0
  1  9  1  0
 12 15  1  0
  4 13  1  0
  3  8  2  0
  7  2  1  0
  9  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4079319

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 208.22

Molecular Weight (Monoisotopic): 208.0960

AlogP: -1.01

#Rotatable Bonds: 3

Polar Surface Area: 110.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: 3.10

CX LogP: -0.76

CX LogD: -0.76

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.22

Np Likeness Score: -1.40

References

1. Khattab SN, Haiba NS, Asal AM, Bekhit AA, Guemei AA, Amer A, El-Faham A..  (2017)  Study of antileishmanial activity of 2-aminobenzoyl amino acid hydrazides and their quinazoline derivatives.,  27  (4): [PMID:28087274] [10.1016/j.bmcl.2017.01.003]

Source

Source(1):

• Scientific Literature