(S,E)-2,2,4-trimethyl-N-(4-(methylsulfonyl)but-3-en-2-yl)-1,2-dihydroquinoline-8-carboxamide

ID: ALA4759030

Chembl Id: CHEMBL4759030

PubChem CID: 162658581

Max Phase: Preclinical

Molecular Formula: C18H24N2O3S

Molecular Weight: 348.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(C)(C)Nc2c(C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)cccc21

Standard InChI:  InChI=1S/C18H24N2O3S/c1-12-11-18(3,4)20-16-14(12)7-6-8-15(16)17(21)19-13(2)9-10-24(5,22)23/h6-11,13,20H,1-5H3,(H,19,21)/b10-9+/t13-/m0/s1

Standard InChI Key:  ILBMNHXGTUOHCJ-LXKVQUBZSA-N

Alternative Forms

1. Parent:

   

   ALA4759030

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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: 348.47

Molecular Weight (Monoisotopic): 348.1508

AlogP: 2.97

#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: 2.00

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: 0.08

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