ID: ALA3431441

Max Phase: Preclinical

Molecular Formula: C24H24N2O2

Molecular Weight: 372.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC1CCCCN1C(=O)c1cccc2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C24H24N2O2/c27-23(19-10-2-1-3-11-19)25-17-20-13-6-7-16-26(20)24(28)22-15-8-12-18-9-4-5-14-21(18)22/h1-5,8-12,14-15,20H,6-7,13,16-17H2,(H,25,27)

Standard InChI Key:  JJILPSOLMZHOOD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 372.47

Molecular Weight (Monoisotopic): 372.1838

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -1.13

References

1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data.,  [10.6019/CHEMBL3430912]

2. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(2):

• GSK Kinetoplastid Screening
• Gates Library compound collection