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

ID: ALA4764439

Chembl Id: CHEMBL4764439

PubChem CID: 162662195

Max Phase: Preclinical

Molecular Formula: C22H15N3S

Molecular Weight: 353.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(-c3cc[nH]n3)c3cccc(-c4cccs4)c3n2)cc1

Standard InChI:  InChI=1S/C22H15N3S/c1-2-6-15(7-3-1)20-14-18(19-11-12-23-25-19)16-8-4-9-17(22(16)24-20)21-10-5-13-26-21/h1-14H,(H,23,25)

Standard InChI Key:  ZYRPAZHKWUOTPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764439

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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: 353.45

Molecular Weight (Monoisotopic): 353.0987

AlogP: 6.02

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.57

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.47

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