TCMDC-139741

ID: ALA548788

Chembl Id: CHEMBL548788

PubChem CID: 44533913

Max Phase: Preclinical

Molecular Formula: C24H28N8

Molecular Weight: 428.54

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139741 | TCMDC-139741 | TCMDC-139741|CHEMBL548788

Canonical SMILES:  CC(C)c1ccc(Nc2nc(NCCc3c[nH]cn3)nc(NCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C24H28N8/c1-17(2)19-8-10-20(11-9-19)29-24-31-22(26-13-12-21-15-25-16-28-21)30-23(32-24)27-14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H,25,28)(H3,26,27,29,30,31,32)

Standard InChI Key:  YLBGNDZYDLAMNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA548788

   4-N-benzyl-6-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(4-propan-2-ylphenyl)-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: 428.54

Molecular Weight (Monoisotopic): 428.2437

AlogP: 4.73

#Rotatable Bonds: 10

Polar Surface Area: 103.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.25

CX Basic pKa: 7.81

CX LogP: 5.17

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.02

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