(2-(3-fluorophenyl)-8-(thiophen-2-yl)quinolin-4-yl)(morpholino)methanone

ID: ALA4753144

Chembl Id: CHEMBL4753144

PubChem CID: 162653562

Max Phase: Preclinical

Molecular Formula: C24H19FN2O2S

Molecular Weight: 418.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2cccc(F)c2)nc2c(-c3cccs3)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C24H19FN2O2S/c25-17-5-1-4-16(14-17)21-15-20(24(28)27-9-11-29-12-10-27)18-6-2-7-19(23(18)26-21)22-8-3-13-30-22/h1-8,13-15H,9-12H2

Standard InChI Key:  JYBDCUOHFJNWKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4753144

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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: 418.49

Molecular Weight (Monoisotopic): 418.1151

AlogP: 5.24

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.50

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -2.00

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