2-phenyl-4-(1-(piperidin-4-yl)-1H-pyrazol-3-yl)-8-(thiophen-2-yl)quinolone

ID: ALA4748584

Chembl Id: CHEMBL4748584

PubChem CID: 162650545

Max Phase: Preclinical

Molecular Formula: C27H24N4S

Molecular Weight: 436.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(-c3ccn(C4CCNCC4)n3)c3cccc(-c4cccs4)c3n2)cc1

Standard InChI:  InChI=1S/C27H24N4S/c1-2-6-19(7-3-1)25-18-23(24-13-16-31(30-24)20-11-14-28-15-12-20)21-8-4-9-22(27(21)29-25)26-10-5-17-32-26/h1-10,13,16-18,20,28H,11-12,14-15H2

Standard InChI Key:  KPAURQXRWWTAGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748584

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.58

Molecular Weight (Monoisotopic): 436.1722

AlogP: 6.42

#Rotatable Bonds: 4

Polar Surface Area: 42.74

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 5.69

CX LogD: 3.08

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.20

References

1. Bum-Erdene K,Liu D,Xu D,Ghozayel MK,Meroueh SO.  (2021)  Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction.,  12  (1): [PMID:33488965] [10.1021/acsmedchemlett.0c00422]

Source

Source(1):

• Scientific Literature