2-(4-(morpholine-4-carbonyl)-2-phenylquinolin-8-yl)isoindoline-1,3-dione

ID: ALA4748990

Chembl Id: CHEMBL4748990

PubChem CID: 162650204

Max Phase: Preclinical

Molecular Formula: C28H21N3O4

Molecular Weight: 463.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(N3C(=O)c4ccccc4C3=O)cccc12)N1CCOCC1

Standard InChI:  InChI=1S/C28H21N3O4/c32-26(30-13-15-35-16-14-30)22-17-23(18-7-2-1-3-8-18)29-25-19(22)11-6-12-24(25)31-27(33)20-9-4-5-10-21(20)28(31)34/h1-12,17H,13-16H2

Standard InChI Key:  GIDRBQSNUHJQHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748990

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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: 463.49

Molecular Weight (Monoisotopic): 463.1532

AlogP: 4.17

#Rotatable Bonds: 3

Polar Surface Area: 79.81

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.82

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.30

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