TCMDC-139737

ID: ALA548972

Chembl Id: CHEMBL548972

PubChem CID: 44533909

Max Phase: Preclinical

Molecular Formula: C26H26N8

Molecular Weight: 450.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139737 | TCMDC-139737 | TCMDC-139737|CHEMBL548972

Canonical SMILES:  c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(NCc3cccc4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C26H26N8/c1-2-7-19(8-3-1)15-29-25-32-24(28-14-13-22-17-27-18-31-22)33-26(34-25)30-16-21-11-6-10-20-9-4-5-12-23(20)21/h1-12,17-18H,13-16H2,(H,27,31)(H3,28,29,30,32,33,34)

Standard InChI Key:  WSZHXBPBIBSWSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA548972

   4-N-benzyl-6-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine

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: 450.55

Molecular Weight (Monoisotopic): 450.2280

AlogP: 4.63

#Rotatable Bonds: 10

Polar Surface Area: 103.44

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 8.97

CX LogP: 4.67

CX LogD: 3.17

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.80

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