4-(4-(1-((4-fluorophenyl)carbamoyl)cyclopropane-1-carboxamido)phenoxy)-7-methoxyquinolin-6-yl 4-aminobenzoate

ID: ALA5290660

Chembl Id: CHEMBL5290660

Max Phase: Preclinical

Molecular Formula: C34H27FN4O6

Molecular Weight: 606.61

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C34H27FN4O6/c1-43-29-19-27-26(18-30(29)45-31(40)20-2-6-22(36)7-3-20)28(14-17-37-27)44-25-12-10-24(11-13-25)39-33(42)34(15-16-34)32(41)38-23-8-4-21(35)5-9-23/h2-14,17-19H,15-16,36H2,1H3,(H,38,41)(H,39,42)

Standard InChI Key:  SCRLASBTYTZCKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290660

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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: 606.61

Molecular Weight (Monoisotopic): 606.1915

AlogP: 6.33

#Rotatable Bonds: 9

Polar Surface Area: 141.87

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: 5.79

CX LogP: 5.65

CX LogD: 5.64

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -0.65

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