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N4-(6-methoxy-4-methyl-5-(3-phenylpropoxy)quinolin-8-yl)pentane-1,4-diamine Fumarate

ID: ALA3322602

PubChem CID: 67914126

Max Phase: Preclinical

Molecular Formula: C29H37N3O6

Molecular Weight: 407.56

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C25H33N3O2.C4H4O4/c1-18-13-15-27-24-21(28-19(2)9-7-14-26)17-22(29-3)25(23(18)24)30-16-8-12-20-10-5-4-6-11-20;5-3(6)1-2-4(7)8/h4-6,10-11,13,15,17,19,28H,7-9,12,14,16,26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  IDPQYNSBZBPBJL-WLHGVMLRSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Plasmodium berghei (192651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium cynomolgi (553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 407.56Molecular Weight (Monoisotopic): 407.2573AlogP: 5.10#Rotatable Bonds: 11
Polar Surface Area: 69.40Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.20CX LogP: 4.46CX LogD: 1.85
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -0.08

References

1. Chatterjee S, Tanabe K, Nodiff EA..  (2014)  In search of next generation antimalarials.,  24  (17): [PMID:25113931] [10.1016/j.bmcl.2014.07.059]

Source