TCMDC-139746

ID: ALA532659

Chembl Id: CHEMBL532659

PubChem CID: 44533918

Max Phase: Preclinical

Molecular Formula: C23H26N8O

Molecular Weight: 430.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139746 | TCMDC-139746 | TCMDC-139746|CHEMBL532659

Canonical SMILES:  CC(C)Nc1nc(NCCc2c[nH]cn2)nc(Nc2ccc(Oc3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C23H26N8O/c1-16(2)27-22-29-21(25-13-12-18-14-24-15-26-18)30-23(31-22)28-17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31)

Standard InChI Key:  PWQBUSPKYPTHME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA532659

   6-N-[2-(1H-imidazol-5-yl)ethyl]-4-N-(4-phenoxyphenyl)-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: 430.52

Molecular Weight (Monoisotopic): 430.2230

AlogP: 4.61

#Rotatable Bonds: 10

Polar Surface Area: 112.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: 7.71

CX LogP: 4.48

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.96

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