N'-Butylfuran-2-carbohydrazide

ID: ALA4763013

PubChem CID: 142329688

Max Phase: Preclinical

Molecular Formula: C9H14N2O2

Molecular Weight: 182.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNNC(=O)c1ccco1

Standard InChI:  InChI=1S/C9H14N2O2/c1-2-3-6-10-11-9(12)8-5-4-7-13-8/h4-5,7,10H,2-3,6H2,1H3,(H,11,12)

Standard InChI Key:  SGYJUALERQNTAU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   10.0002   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -9.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -8.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   -9.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   -8.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626   -8.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126   -9.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376   -9.5469    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
  1  5  1  0
  8  9  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763013

   ---

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: 182.22

Molecular Weight (Monoisotopic): 182.1055

AlogP: 1.31

#Rotatable Bonds: 5

Polar Surface Area: 54.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: 3.60

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -1.49

References

1. McClure JJ,Zhang C,Inks ES,Peterson YK,Li J,Chou CJ.  (2016)  Development of Allosteric Hydrazide-Containing Class I Histone Deacetylase Inhibitors for Use in Acute Myeloid Leukemia.,  59  (21): [PMID:27754681] [10.1021/acs.jmedchem.6b01385]

Source

Source(1):

• Scientific Literature