Methyl (E)-4-(2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxamido)but-2-enoate

ID: ALA4782964

Chembl Id: CHEMBL4782964

PubChem CID: 162665155

Max Phase: Preclinical

Molecular Formula: C18H22N2O3

Molecular Weight: 314.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C/CNC(=O)c1cccc2c1NC(C)(C)C=C2C

Standard InChI:  InChI=1S/C18H22N2O3/c1-12-11-18(2,3)20-16-13(12)7-5-8-14(16)17(22)19-10-6-9-15(21)23-4/h5-9,11,20H,10H2,1-4H3,(H,19,22)/b9-6+

Standard InChI Key:  YEDGLCXYCMRZLF-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4782964

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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: 314.39

Molecular Weight (Monoisotopic): 314.1630

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 67.43

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: 3.06

CX LogD: 3.06

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: 0.14

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