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

ID: ALA4740414

Chembl Id: CHEMBL4740414

PubChem CID: 162644548

Max Phase: Preclinical

Molecular Formula: C28H22N2O2

Molecular Weight: 418.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(C#Cc3ccccc3)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C28H22N2O2/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,16-19H2

Standard InChI Key:  WVRQYABRYDTXPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740414

   ---

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: 418.50

Molecular Weight (Monoisotopic): 418.1681

AlogP: 4.77

#Rotatable Bonds: 2

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.39

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