N'-methylbenzohydrazide

ID: ALA4475846

Cas Number: 1660-24-8

PubChem CID: 416453

Max Phase: Preclinical

Molecular Formula: C8H10N2O

Molecular Weight: 150.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNNC(=O)c1ccccc1

Standard InChI:  InChI=1S/C8H10N2O/c1-9-10-8(11)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,10,11)

Standard InChI Key:  VOKAHSJLXRNBJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    9.9576   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6645   -4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741   -3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713   -2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7867   -2.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4929   -2.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2021   -2.8954    0.0000 C   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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475846

   N'-methylbenzohydrazide

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: 150.18

Molecular Weight (Monoisotopic): 150.0793

AlogP: 0.55

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.61

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -0.87

References

1. Kozlov MV, Konduktorov KA, Shcherbakova AS, Kochetkov SN..  (2019)  Synthesis of N'-propylhydrazide analogs of hydroxamic inhibitors of histone deacetylases (HDACs) and evaluation of their impact on activities of HDACs and replication of hepatitis C virus (HCV).,  29  (16): [PMID:31201063] [10.1016/j.bmcl.2019.06.006]

Source

Source(1):

• Scientific Literature