ID: ALA2285731

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O

Molecular Weight: 337.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H21BrN2O/c17-15-9-6-14(7-10-15)12-18-19-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13H,1-5,8,11H2,(H,19,20)/b18-12-

Standard InChI Key:  SOBIUUPEHIGGEI-PDGQHHTCSA-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: 337.26

Molecular Weight (Monoisotopic): 336.0837

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.86

CX Basic pKa: 1.75

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.40

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