(2-phenyl-8-(thiophen-2-yl)quinolin-4-yl)(piperazin-1-yl)methanone

ID: ALA4740458

Chembl Id: CHEMBL4740458

PubChem CID: 162644748

Max Phase: Preclinical

Molecular Formula: C24H21N3OS

Molecular Weight: 399.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCNCC1

Standard InChI:  InChI=1S/C24H21N3OS/c28-24(27-13-11-25-12-14-27)20-16-21(17-6-2-1-3-7-17)26-23-18(20)8-4-9-19(23)22-10-5-15-29-22/h1-10,15-16,25H,11-14H2

Standard InChI Key:  RFAZBKJYWYYECH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740458

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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: 399.52

Molecular Weight (Monoisotopic): 399.1405

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 4.35

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.56

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