ID: ALA5267658

Max Phase: Preclinical

Molecular Formula: C15H21NO4

Molecular Weight: 279.34

Representations

Canonical SMILES:  CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3

Standard InChI Key:  NPSJHQMIVNJLNN-UHFFFAOYSA-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: 279.34

Molecular Weight (Monoisotopic): 279.1471

AlogP: 3.97

#Rotatable Bonds: 8

Polar Surface Area: 69.44

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -0.37

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