4-(4-methylthiophen-2-yl)-N-(4-(quinolin-4-yloxy)phenyl)phthalazin-1-amine

ID: ALA5289096

Chembl Id: CHEMBL5289096

Max Phase: Preclinical

Molecular Formula: C28H20N4OS

Molecular Weight: 460.56

Names and Identifiers

Canonical SMILES:  Cc1csc(-c2nnc(Nc3ccc(Oc4ccnc5ccccc45)cc3)c3ccccc23)c1

Standard InChI:  InChI=1S/C28H20N4OS/c1-18-16-26(34-17-18)27-21-6-2-3-7-22(21)28(32-31-27)30-19-10-12-20(13-11-19)33-25-14-15-29-24-9-5-4-8-23(24)25/h2-17H,1H3,(H,30,32)

Standard InChI Key:  DUCXWLKBSYEXDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289096

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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: 460.56

Molecular Weight (Monoisotopic): 460.1358

AlogP: 7.75

#Rotatable Bonds: 5

Polar Surface Area: 59.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.32

CX LogP: 6.78

CX LogD: 6.78

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.00

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