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

ID: ALA2285735

Chembl Id: CHEMBL2285735

PubChem CID: 76323703

Max Phase: Preclinical

Molecular Formula: C19H28N2O

Molecular Weight: 300.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1

Standard InChI:  InChI=1S/C19H28N2O/c1-15(2)18-11-8-17(9-12-18)14-20-21-19(22)13-10-16-6-4-3-5-7-16/h8-9,11-12,14-16H,3-7,10,13H2,1-2H3,(H,21,22)/b20-14-

Standard InChI Key:  BXDLQJJEKKTORC-ZHZULCJRSA-N

Alternative Forms

1. Parent:

   

   ALA2285735

   3-cyclohexyl-N-[(Z)-(4-propan-2-ylphenyl)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: 300.45

Molecular Weight (Monoisotopic): 300.2202

AlogP: 4.62

#Rotatable Bonds: 6

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: 2.65

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.21

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