SID24783996

ID: ALA1486739

Chembl Id: CHEMBL1486739

PubChem CID: 2943813

Max Phase: Preclinical

Molecular Formula: C24H23N3O2

Molecular Weight: 385.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1

Standard InChI:  InChI=1S/C24H23N3O2/c1-15-12-13-25-21(14-15)27-22(17-6-9-19(29-3)10-7-17)20-11-8-18-5-4-16(2)26-23(18)24(20)28/h4-14,22,28H,1-3H3,(H,25,27)

Standard InChI Key:  BFPBMCYGOUABQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1486739

   7-{(4-Methoxyphenyl)[(4-methyl-2-pyridinyl)amino]methyl}-2-methyl-8-quinolinol

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: 385.47

Molecular Weight (Monoisotopic): 385.1790

AlogP: 5.16

#Rotatable Bonds: 5

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.57

CX Basic pKa: 7.28

CX LogP: 4.48

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays