TCMDC-139736

ID: ALA588514

Chembl Id: CHEMBL588514

PubChem CID: 44533908

Max Phase: Preclinical

Molecular Formula: C22H26N8

Molecular Weight: 402.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139736 | TCMDC-139736 | TCMDC-139736|CHEMBL588514

Canonical SMILES:  CC(C)Nc1nc(NCCc2c[nH]cn2)nc(NCc2cccc3ccccc23)n1

Standard InChI:  InChI=1S/C22H26N8/c1-15(2)27-22-29-20(24-11-10-18-13-23-14-26-18)28-21(30-22)25-12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,13-15H,10-12H2,1-2H3,(H,23,26)(H3,24,25,27,28,29,30)

Standard InChI Key:  CAYNTCQZQABKRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA588514

   6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(naphthalen-1-ylmethyl)-2-N-propan-2-yl-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: 402.51

Molecular Weight (Monoisotopic): 402.2280

AlogP: 3.83

#Rotatable Bonds: 9

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: 13.99

CX Basic pKa: 8.98

CX LogP: 3.72

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.89

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