TCMDC-139743

ID: ALA547137

Chembl Id: CHEMBL547137

PubChem CID: 44533915

Max Phase: Preclinical

Molecular Formula: C24H31ClN8

Molecular Weight: 467.02

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139743 | TCMDC-139743 | TCMDC-139743|CHEMBL547137

Canonical SMILES:  Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCCC4CCCCC43)n2)cc1

Standard InChI:  InChI=1S/C24H31ClN8/c25-19-9-7-17(8-10-19)14-28-23-30-22(27-12-11-20-15-26-16-29-20)31-24(32-23)33-13-3-5-18-4-1-2-6-21(18)33/h7-10,15-16,18,21H,1-6,11-14H2,(H,26,29)(H2,27,28,30,31,32)

Standard InChI Key:  SFMNHNJKEFGTIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA547137

   6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-N-[(4-chlorophenyl)methyl]-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: 467.02

Molecular Weight (Monoisotopic): 466.2360

AlogP: 4.67

#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: 5.33

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.83

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