TCMDC-139742

ID: ALA532089

Chembl Id: CHEMBL532089

PubChem CID: 44533914

Max Phase: Preclinical

Molecular Formula: C24H32N8

Molecular Weight: 432.58

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139742 | TCMDC-139742 | TCMDC-139742|CHEMBL532089

Canonical SMILES:  c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCCC4CCCCC43)n2)cc1

Standard InChI:  InChI=1S/C24H32N8/c1-2-7-18(8-3-1)15-27-23-29-22(26-13-12-20-16-25-17-28-20)30-24(31-23)32-14-6-10-19-9-4-5-11-21(19)32/h1-3,7-8,16-17,19,21H,4-6,9-15H2,(H,25,28)(H2,26,27,29,30,31)

Standard InChI Key:  JPUJEMRMDSFUPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA532089

   6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-N-benzyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine

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: 432.58

Molecular Weight (Monoisotopic): 432.2750

AlogP: 4.02

#Rotatable Bonds: 8

Polar Surface Area: 94.65

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 4.73

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.69

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(2):

• GSK Malaria Screening
• St Jude Leishmania Screening