1-(4-fluorophenyl)-N-(4-((7-((7-(hydroxyamino)-7-oxoheptyl)oxy)-6-methoxyquinolin-4-yl)oxy)phenyl)-2-oxopyrrolidine-3-carboxamide

ID: ALA5269169

Chembl Id: CHEMBL5269169

Max Phase: Preclinical

Molecular Formula: C34H35FN4O7

Molecular Weight: 630.67

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(F)cc5)C4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO

Standard InChI:  InChI=1S/C34H35FN4O7/c1-44-30-20-27-28(21-31(30)45-19-5-3-2-4-6-32(40)38-43)36-17-15-29(27)46-25-13-9-23(10-14-25)37-33(41)26-16-18-39(34(26)42)24-11-7-22(35)8-12-24/h7-15,17,20-21,26,43H,2-6,16,18-19H2,1H3,(H,37,41)(H,38,40)

Standard InChI Key:  BLMPKINHBQAHPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269169

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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: 630.67

Molecular Weight (Monoisotopic): 630.2490

AlogP: 6.00

#Rotatable Bonds: 14

Polar Surface Area: 139.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa: 5.88

CX LogP: 4.48

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -1.03

References

1. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature