N4-(2-(benzyloxy)-6-methoxyquinolin-8-yl)pentane-1,4-diamine maleate

ID: ALA3274187

PubChem CID: 90678566

Max Phase: Preclinical

Molecular Formula: C26H31N3O6

Molecular Weight: 365.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nc(OCc3ccccc3)ccc2c1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C22H27N3O2.C4H4O4/c1-16(7-6-12-23)24-20-14-19(26-2)13-18-10-11-21(25-22(18)20)27-15-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-5,8-11,13-14,16,24H,6-7,12,15,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  UPYRUJWCOZMAFT-BTJKTKAUSA-N

Molfile:  

     RDKit          2D

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 20 35  1  0
M  END

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: 365.48

Molecular Weight (Monoisotopic): 365.2103

AlogP: 4.36

#Rotatable Bonds: 9

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 3.80

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.59

References

1. Shetty RV, Wetter WP, Blanton CD..  (1977)  Synthesis of 2-benzyloxy and 2-benzylthio analogues of primaquine as potential antimalarials.,  20  (10): [PMID:409843] [10.1021/jm00220a025]

Source

Source(1):

• Scientific Literature