morpholino(8-phenethyl-2-phenylquinolin-4-yl)methanone

ID: ALA4742729

Chembl Id: CHEMBL4742729

PubChem CID: 162645641

Max Phase: Preclinical

Molecular Formula: C28H26N2O2

Molecular Weight: 422.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(CCc3ccccc3)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C28H26N2O2/c31-28(30-16-18-32-19-17-30)25-20-26(22-10-5-2-6-11-22)29-27-23(12-7-13-24(25)27)15-14-21-8-3-1-4-9-21/h1-13,20H,14-19H2

Standard InChI Key:  KOBPFFPBFQPDBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742729

   ---

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: 422.53

Molecular Weight (Monoisotopic): 422.1994

AlogP: 5.16

#Rotatable Bonds: 5

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.16

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