6,7-dimethoxy-4-(3-methoxy-5-(1H-pyrazol-1-yl)phenoxy)quinoline

ID: ALA5285244

Chembl Id: CHEMBL5285244

Max Phase: Preclinical

Molecular Formula: C21H19N3O4

Molecular Weight: 377.40

Names and Identifiers

Canonical SMILES:  COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)cc(-n2cccn2)c1

Standard InChI:  InChI=1S/C21H19N3O4/c1-25-15-9-14(24-8-4-6-23-24)10-16(11-15)28-19-5-7-22-18-13-21(27-3)20(26-2)12-17(18)19/h4-13H,1-3H3

Standard InChI Key:  PUQYEXQLBYQVEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285244

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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: 377.40

Molecular Weight (Monoisotopic): 377.1376

AlogP: 4.24

#Rotatable Bonds: 6

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.88

CX LogP: 3.24

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.11

References

1. Lv G, Shi Q, Zhang T, Li J, Long Y, Zhang W, Choudhry N, Yang K, Li H, Kalashova J, Yang C, Zhou X, Reddy MC, Anantoju KK, Zhang S, Zhang J, Allen TD, Liu H, Nimishetti N, Yang D..  (2023)  Integrating a phenotypic screening with a structural simplification strategy to identify 4-phenoxy-quinoline derivatives to potently disrupt the mitotic localization of Aurora kinase B.,  80  [PMID:36696874] [10.1016/j.bmc.2023.117173]

Source

Source(1):

• Scientific Literature