TCMDC-139747

ID: ALA527545

Chembl Id: CHEMBL527545

PubChem CID: 44533919

Max Phase: Preclinical

Molecular Formula: C18H22Cl2N8

Molecular Weight: 421.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139747 | TCMDC-139747 | TCMDC-139747|CHEMBL527545

Canonical SMILES:  CC(C)Nc1nc(NCCc2c[nH]cn2)nc(NCc2ccc(Cl)c(Cl)c2)n1

Standard InChI:  InChI=1S/C18H22Cl2N8/c1-11(2)25-18-27-16(22-6-5-13-9-21-10-24-13)26-17(28-18)23-8-12-3-4-14(19)15(20)7-12/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,21,24)(H3,22,23,25,26,27,28)

Standard InChI Key:  GLOJLTPNGYHMSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA527545

   4-N-[(3,4-dichlorophenyl)methyl]-6-N-[2-(1H-imidazol-5-yl)ethyl]-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: 421.34

Molecular Weight (Monoisotopic): 420.1344

AlogP: 3.99

#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: ┄

CX Basic pKa: 8.99

CX LogP: 3.94

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.12

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