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

ID: ALA4748577

Chembl Id: CHEMBL4748577

PubChem CID: 162650538

Max Phase: Preclinical

Molecular Formula: C25H22N2O3S

Molecular Weight: 430.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(C(=O)N3CCOCC3)c3cccc(-c4cccs4)c3n2)c1

Standard InChI:  InChI=1S/C25H22N2O3S/c1-29-18-6-2-5-17(15-18)22-16-21(25(28)27-10-12-30-13-11-27)19-7-3-8-20(24(19)26-22)23-9-4-14-31-23/h2-9,14-16H,10-13H2,1H3

Standard InChI Key:  MKQNFCXHCHSFOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748577

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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: 430.53

Molecular Weight (Monoisotopic): 430.1351

AlogP: 5.11

#Rotatable Bonds: 4

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.33

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.70

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