2-Amino-N-(6-hydrazinyl-6-oxohexyl)benzamide

ID: ALA4060470

PubChem CID: 137635201

Max Phase: Preclinical

Molecular Formula: C13H20N4O2

Molecular Weight: 264.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H20N4O2/c14-11-7-4-3-6-10(11)13(19)16-9-5-1-2-8-12(18)17-15/h3-4,6-7H,1-2,5,8-9,14-15H2,(H,16,19)(H,17,18)

Standard InChI Key:  JEZQFZRKKUMACL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   23.5320   -7.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5309   -8.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2389   -8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9486   -8.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9458   -7.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2372   -6.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6570   -8.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3612   -7.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6489   -6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0673   -6.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7766   -7.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4828   -6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1920   -7.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8982   -6.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6074   -7.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3136   -6.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6105   -8.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0228   -7.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4060470

   ---

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: 264.33

Molecular Weight (Monoisotopic): 264.1586

AlogP: 0.55

#Rotatable Bonds: 7

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: 12.59

CX Basic pKa: 3.42

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.19

Np Likeness Score: -0.98

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