ID: ALA2285738

Max Phase: Preclinical

Molecular Formula: C17H24N2O2

Molecular Weight: 288.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1

Standard InChI:  InChI=1S/C17H24N2O2/c1-21-16-10-7-15(8-11-16)13-18-19-17(20)12-9-14-5-3-2-4-6-14/h7-8,10-11,13-14H,2-6,9,12H2,1H3,(H,19,20)/b18-13-

Standard InChI Key:  KIOTWRLGNGEZJB-AQTBWJFISA-N

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

Properties

Molecular Weight: 288.39

Molecular Weight (Monoisotopic): 288.1838

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.86

CX Basic pKa: 2.32

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.64

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