ID: ALA5278931

Max Phase: Preclinical

Molecular Formula: C16H23NO2

Molecular Weight: 261.36

Representations

Canonical SMILES:  CCC/C=C/CCCNC(=O)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C16H23NO2/c1-3-4-5-6-7-8-13-17-16(18)14-9-11-15(19-2)12-10-14/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,17,18)/b6-5+

Standard InChI Key:  KIGTXZLEROZNJJ-AATRIKPKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 261.36

Molecular Weight (Monoisotopic): 261.1729

AlogP: 3.56

#Rotatable Bonds: 8

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.16

References

1. Leão LPMO, de B Vieira N, Oliveira PPS, Chagas-Paula DA, Soares MG, Souza TB, Baldim JL, Costa-Silva TA, Tempone AG, Dias DF, Lago JHG..  (2023)  Structure-activity relationship study of antitrypanosomal analogues of gibbilimbol B using multivariate analysis and computation-aided drug design.,  83  [PMID:36805048] [10.1016/j.bmcl.2023.129190]

Source

Source(1):

• Scientific Literature