ID: ALA2285734

Max Phase: Preclinical

Molecular Formula: C16H21N3O3

Molecular Weight: 303.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)N/N=C\c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H21N3O3/c20-16(11-8-13-4-2-1-3-5-13)18-17-12-14-6-9-15(10-7-14)19(21)22/h6-7,9-10,12-13H,1-5,8,11H2,(H,18,20)/b17-12-

Standard InChI Key:  MAFHGTIEWPOZMO-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: 303.36

Molecular Weight (Monoisotopic): 303.1583

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 84.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.85

CX Basic pKa: 1.43

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.60

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