morpholino(2-phenyl-8-(thiophen-2-yl)quinolin-4-yl)methanone

ID: ALA4791246

Chembl Id: CHEMBL4791246

PubChem CID: 162671989

Max Phase: Preclinical

Molecular Formula: C24H20N2O2S

Molecular Weight: 400.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C24H20N2O2S/c27-24(26-11-13-28-14-12-26)20-16-21(17-6-2-1-3-7-17)25-23-18(20)8-4-9-19(23)22-10-5-15-29-22/h1-10,15-16H,11-14H2

Standard InChI Key:  MEVRIMXMUOQIOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791246

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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: 400.50

Molecular Weight (Monoisotopic): 400.1245

AlogP: 5.10

#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: 1.42

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.77

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