ID: ALA3431439

Max Phase: Preclinical

Molecular Formula: C21H21BrN4O

Molecular Weight: 425.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(NCCCNCc2c[nH]c3ccc(Br)cc23)[nH]c2ccccc12

Standard InChI:  InChI=1S/C21H21BrN4O/c22-15-6-7-18-17(10-15)14(13-25-18)12-23-8-3-9-24-21-11-20(27)16-4-1-2-5-19(16)26-21/h1-2,4-7,10-11,13,23,25H,3,8-9,12H2,(H2,24,26,27)

Standard InChI Key:  LWMOAWCHBCLVER-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: 425.33

Molecular Weight (Monoisotopic): 424.0899

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 72.71

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.31

CX LogP: 4.17

CX LogD: 2.27

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -0.46

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