N-(4-((6-((5-aminopyridin-2-yl)oxy)-7-methoxyquinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ID: ALA5288199

Chembl Id: CHEMBL5288199

Max Phase: Preclinical

Molecular Formula: C32H26FN5O5

Molecular Weight: 579.59

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1Oc1ccc(N)cn1

Standard InChI:  InChI=1S/C32H26FN5O5/c1-41-27-17-25-24(16-28(27)43-29-11-4-20(34)18-36-29)26(12-15-35-25)42-23-9-7-22(8-10-23)38-31(40)32(13-14-32)30(39)37-21-5-2-19(33)3-6-21/h2-12,15-18H,13-14,34H2,1H3,(H,37,39)(H,38,40)

Standard InChI Key:  RSHJHSSOHYXDLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288199

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 579.59

Molecular Weight (Monoisotopic): 579.1918

AlogP: 6.30

#Rotatable Bonds: 9

Polar Surface Area: 137.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa: 5.82

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.91

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature