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

ID: ALA4758975

Chembl Id: CHEMBL4758975

PubChem CID: 162657674

Max Phase: Preclinical

Molecular Formula: C18H26N2O3S

Molecular Weight: 350.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC(C)(C)Nc2c(C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)cccc21

Standard InChI:  InChI=1S/C18H26N2O3S/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/h6-10,12-13,20H,11H2,1-5H3,(H,19,21)/b10-9+/t12-,13+/m1/s1

Standard InChI Key:  JNJDFGLUSZGAQO-GBYBRZQVSA-N

Alternative Forms

1. Parent:

   

   ALA4758975

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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: 350.48

Molecular Weight (Monoisotopic): 350.1664

AlogP: 3.06

#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: 2.85

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.87

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