N4-(6-methoxy-2-(4-methoxybenzyloxy)quinolin-8-yl)pentane-1,4-diamine maleate

ID: ALA3274184

PubChem CID: 90678563

Max Phase: Preclinical

Molecular Formula: C27H33N3O7

Molecular Weight: 395.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(COc2ccc3cc(OC)cc(NC(C)CCCN)c3n2)cc1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C23H29N3O3.C4H4O4/c1-16(5-4-12-24)25-21-14-20(28-3)13-18-8-11-22(26-23(18)21)29-15-17-6-9-19(27-2)10-7-17;5-3(6)1-2-4(7)8/h6-11,13-14,16,25H,4-5,12,15,24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  DXIWNPJNTCKRKW-BTJKTKAUSA-N

Molfile:  

     RDKit          2D

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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: 395.50

Molecular Weight (Monoisotopic): 395.2209

AlogP: 4.37

#Rotatable Bonds: 10

Polar Surface Area: 78.63

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 3.65

CX LogD: 1.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.54

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