TCMDC-143648

ID: ALA3431445

Chembl Id: CHEMBL3431445

PubChem CID: 145948496

Max Phase: Preclinical

Molecular Formula: C23H24FN7OS

Molecular Weight: 465.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [O-][s+]1nc(NCCCN(Cc2ccc(F)cc2)c2ccccn2)c(NCc2ccncc2)n1

Standard InChI:  InChI=1S/C23H24FN7OS/c24-20-7-5-19(6-8-20)17-31(21-4-1-2-11-26-21)15-3-12-27-22-23(30-33(32)29-22)28-16-18-9-13-25-14-10-18/h1-2,4-11,13-14H,3,12,15-17H2,(H,27,29)(H,28,30)

Standard InChI Key:  PZJSGOBBIQXXKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431445

   ---

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

Calculated Properties

Molecular Weight: 465.56

Molecular Weight (Monoisotopic): 465.1747

AlogP: 4.25

#Rotatable Bonds: 11

Polar Surface Area: 101.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: 6.40

CX LogP: 1.73

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.37

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]

Source

Source(1):

• GSK Kinetoplastid Screening