N-(4-methylbenzylidene)-3-cyclohexylpropionic acid hydrazide

ID: ALA2285732

Chembl Id: CHEMBL2285732

PubChem CID: 76320048

Max Phase: Preclinical

Molecular Formula: C17H24N2O

Molecular Weight: 272.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1

Standard InChI:  InChI=1S/C17H24N2O/c1-14-7-9-16(10-8-14)13-18-19-17(20)12-11-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,19,20)/b18-13-

Standard InChI Key:  JRXXTINFCGDTHX-AQTBWJFISA-N

Alternative Forms

1. Parent:

   

   ALA2285732

   3-cyclohexyl-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide

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: 272.39

Molecular Weight (Monoisotopic): 272.1889

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: 2.60

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -1.39

References

1. Tabanca N, Wedge DE, Ali A, Khan IA, Kaplancikli ZA, Altintop MD.  (2013)  Antifungal, mosquito deterrent, and larvicidal activity of N-(benzylidene)-3-cyclohexylpropionic acid hydrazide derivatives,  22  (6): [10.1007/s00044-012-0250-4]

Source

Source(1):

• Scientific Literature