N-[(1S)-3-(benzenesulfonyl)-1-benzyl-allyl]quinoline-8-carboxamide

ID: ALA4641959

Chembl Id: CHEMBL4641959

PubChem CID: 156016859

Max Phase: Preclinical

Molecular Formula: C26H22N2O3S

Molecular Weight: 442.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1)c1cccc2cccnc12

Standard InChI:  InChI=1S/C26H22N2O3S/c29-26(24-15-7-11-21-12-8-17-27-25(21)24)28-22(19-20-9-3-1-4-10-20)16-18-32(30,31)23-13-5-2-6-14-23/h1-18,22H,19H2,(H,28,29)/b18-16+/t22-/m1/s1

Standard InChI Key:  IIYMWZZJELPBBY-WTYVIMSDSA-N

Alternative Forms

1. Parent:

   

   ALA4641959

   ---

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: 442.54

Molecular Weight (Monoisotopic): 442.1351

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.99

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.65

References

1. Zhang H, Collins J, Nyamwihura R, Crown O, Ajayi O, Ogungbe IV..  (2020)  Vinyl sulfone-based inhibitors of trypanosomal cysteine protease rhodesain with improved antitrypanosomal activities.,  30  (14): [PMID:32527539] [10.1016/j.bmcl.2020.127217]

2. 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