(S,E)-2,2,4-trimethyl-N-(4-(methylsufonyl)-1-phenylbut-3-en-2-yl)-1,2,3,4-tetrahygroquinoline-8-carboxamide

ID: ALA4794421

Chembl Id: CHEMBL4794421

PubChem CID: 162674077

Max Phase: Preclinical

Molecular Formula: C24H30N2O3S

Molecular Weight: 426.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC(C)(C)Nc2c(C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc3ccccc3)cccc21

Standard InChI:  InChI=1S/C24H30N2O3S/c1-17-16-24(2,3)26-22-20(17)11-8-12-21(22)23(27)25-19(13-14-30(4,28)29)15-18-9-6-5-7-10-18/h5-14,17,19,26H,15-16H2,1-4H3,(H,25,27)/b14-13+/t17-,19-/m1/s1

Standard InChI Key:  NWSFJMQWASBZIY-DEWHONNTSA-N

Alternative Forms

1. Parent:

   

   ALA4794421

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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: 426.58

Molecular Weight (Monoisotopic): 426.1977

AlogP: 4.28

#Rotatable Bonds: 6

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: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: 0.02

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