ID: ALA5280427

Max Phase: Preclinical

Molecular Formula: C15H20ClNO

Molecular Weight: 265.78

Representations

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

Standard InChI:  InChI=1S/C15H20ClNO/c1-2-3-4-5-6-7-12-17-15(18)13-8-10-14(16)11-9-13/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,17,18)/b5-4+

Standard InChI Key:  SKRYBVGKTFHBGN-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: 265.78

Molecular Weight (Monoisotopic): 265.1233

AlogP: 4.21

#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: 4.39

CX LogD: 4.39

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -0.46

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