(E)-2,2,4-trimethyl-N-(3-(methylsulfonyl)allyl)-1,2-dihydroquinoline-8-carboxamide

ID: ALA4753529

Chembl Id: CHEMBL4753529

PubChem CID: 162653852

Max Phase: Preclinical

Molecular Formula: C17H22N2O3S

Molecular Weight: 334.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(C)(C)Nc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21

Standard InChI:  InChI=1S/C17H22N2O3S/c1-12-11-17(2,3)19-15-13(12)7-5-8-14(15)16(20)18-9-6-10-23(4,21)22/h5-8,10-11,19H,9H2,1-4H3,(H,18,20)/b10-6+

Standard InChI Key:  IQCLBUVFVPXJIA-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA4753529

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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: 334.44

Molecular Weight (Monoisotopic): 334.1351

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.19

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: 0.03

References

1. Zhang H,Harmon M,Radoshitzky SR,Soloveva V,Kane CD,Duplantier AJ,Ogungbe IV.  (2020)  Vinyl Sulfone-Based Inhibitors of Nonstructural Protein 2 Block the Replication of Venezuelan Equine Encephalitis Virus.,  11  (11): [PMID:33214821] [10.1021/acsmedchemlett.0c00215]

Source

Source(1):

• Scientific Literature