N4-(6-methoxy-2-(3-(trifluoromethyl)benzyloxy)quinolin-8-yl)pentane-1,4-diamine maleate

ID: ALA3274181

PubChem CID: 90678561

Max Phase: Preclinical

Molecular Formula: C27H30F3N3O6

Molecular Weight: 433.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nc(OCc3cccc(C(F)(F)F)c3)ccc2c1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C23H26F3N3O2.C4H4O4/c1-15(5-4-10-27)28-20-13-19(30-2)12-17-8-9-21(29-22(17)20)31-14-16-6-3-7-18(11-16)23(24,25)26;5-3(6)1-2-4(7)8/h3,6-9,11-13,15,28H,4-5,10,14,27H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  VMORYSXAXJSHEJ-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: 433.47

Molecular Weight (Monoisotopic): 433.1977

AlogP: 5.38

#Rotatable Bonds: 9

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 4.68

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.94

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