N'-(chroman-4-ylidene)benzohydrazide

ID: ALA5175303

PubChem CID: 168276497

Max Phase: Preclinical

Molecular Formula: C16H14N2O2

Molecular Weight: 266.30

Names and Identifiers

Canonical SMILES:  O=C(N/N=C1\CCOc2ccccc21)c1ccccc1

Standard InChI:  InChI=1S/C16H14N2O2/c19-16(12-6-2-1-3-7-12)18-17-14-10-11-20-15-9-5-4-8-13(14)15/h1-9H,10-11H2,(H,18,19)/b17-14+

Standard InChI Key:  XFWFICGCVHZFRE-SAPNQHFASA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.4998   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 14  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 14 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5175303

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.30

Molecular Weight (Monoisotopic): 266.1055

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: 0.77

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.01

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source

Source(1):

• Scientific Literature