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

ID: ALA4760716

Chembl Id: CHEMBL4760716

PubChem CID: 162657926

Max Phase: Preclinical

Molecular Formula: C23H19N3O2S

Molecular Weight: 401.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2cccnc2)nc2c(-c3cccs3)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C23H19N3O2S/c27-23(26-9-11-28-12-10-26)19-14-20(16-4-2-8-24-15-16)25-22-17(19)5-1-6-18(22)21-7-3-13-29-21/h1-8,13-15H,9-12H2

Standard InChI Key:  HLXGWHPOLFTVRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760716

   ---

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: 401.49

Molecular Weight (Monoisotopic): 401.1198

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.95

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