ethyl 2-(5-(4-butylphenyl)furan-2-yl)-6-nitroquinoline-4-carboxylate

ID: ALA5276103

Chembl Id: CHEMBL5276103

Max Phase: Preclinical

Molecular Formula: C26H24N2O5

Molecular Weight: 444.49

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(-c2ccc(-c3cc(C(=O)OCC)c4cc([N+](=O)[O-])ccc4n3)o2)cc1

Standard InChI:  InChI=1S/C26H24N2O5/c1-3-5-6-17-7-9-18(10-8-17)24-13-14-25(33-24)23-16-21(26(29)32-4-2)20-15-19(28(30)31)11-12-22(20)27-23/h7-16H,3-6H2,1-2H3

Standard InChI Key:  IRXVLIDGUFWEHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276103

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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: 444.49

Molecular Weight (Monoisotopic): 444.1685

AlogP: 6.59

#Rotatable Bonds: 8

Polar Surface Area: 95.47

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 6.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -1.04

References

1. Zerio CJ, Cunningham TA, Tulino AS, Alimusa EA, Buckley TM, Moore KT, Dodson M, Wilson NC, Ambrose AJ, Shi T, Sivinski J, Essegian DJ, Zhang DD, Schürer SC, Schatz JH, Chapman E..  (2021)  Discovery of an eIF4A Inhibitor with a Novel Mechanism of Action.,  64  (21.0): [PMID:34676755] [10.1021/acs.jmedchem.1c01014]

Source

Source(1):

• Scientific Literature