ID: ALA5268542

Max Phase: Preclinical

Molecular Formula: C15H21NO

Molecular Weight: 231.34

Representations

Canonical SMILES:  CCC/C=C/CCCNC(=O)c1ccccc1

Standard InChI:  InChI=1S/C15H21NO/c1-2-3-4-5-6-10-13-16-15(17)14-11-8-7-9-12-14/h4-5,7-9,11-12H,2-3,6,10,13H2,1H3,(H,16,17)/b5-4+

Standard InChI Key:  LFSKMTKCGOVNHN-SNAWJCMRSA-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: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: -0.14

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