TCMDC-139750

ID: ALA598577

Chembl Id: CHEMBL598577

PubChem CID: 44533922

Max Phase: Preclinical

Molecular Formula: C36H42ClN3O2

Molecular Weight: 584.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139750 | TCMDC-139750 | TCMDC-139750|CHEMBL598577

Canonical SMILES:  COc1ccc(CCNC(C)Cc2ccc(C(=O)Nc3ccc(CC(C)NCCc4cccc(Cl)c4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C36H42ClN3O2/c1-26(38-21-19-28-11-17-35(42-3)18-12-28)23-30-7-13-32(14-8-30)36(41)40-34-15-9-31(10-16-34)24-27(2)39-22-20-29-5-4-6-33(37)25-29/h4-18,25-27,38-39H,19-24H2,1-3H3,(H,40,41)

Standard InChI Key:  XEUBLCSMUGHTPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA598577

   N-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenyl]-4-[2-[2-(4-methoxyphenyl)ethylamino]propyl]benzamide

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: 584.20

Molecular Weight (Monoisotopic): 583.2966

AlogP: 7.13

#Rotatable Bonds: 15

Polar Surface Area: 62.39

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 8.06

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.82

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