ID: ALA2285729

Max Phase: Preclinical

Molecular Formula: C16H22N2O2

Molecular Weight: 274.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)N/N=C\c1ccc(O)cc1

Standard InChI:  InChI=1S/C16H22N2O2/c19-15-9-6-14(7-10-15)12-17-18-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13,19H,1-5,8,11H2,(H,18,20)/b17-12-

Standard InChI Key:  JTAFCJINLVBIBB-ATVHPVEESA-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: 274.36

Molecular Weight (Monoisotopic): 274.1681

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 2.28

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -0.94

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