ID: ALA5281873

Max Phase: Preclinical

Molecular Formula: C17H24O3

Molecular Weight: 276.38

Representations

Canonical SMILES:  CCCCC/C=C/CCCOC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C17H24O3/c1-2-3-4-5-6-7-8-9-14-20-17(19)15-10-12-16(18)13-11-15/h6-7,10-13,18H,2-5,8-9,14H2,1H3/b7-6+

Standard InChI Key:  XMLZSKBZVWCRED-VOTSOKGWSA-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: 276.38

Molecular Weight (Monoisotopic): 276.1725

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.50

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.27

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: 0.76

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