rac-2-cyano-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-2-(6-phenylbenzo[d]thiazol-2-yl)acetamide

ID: ALA4562731

Chembl Id: CHEMBL4562731

PubChem CID: 138609489

Max Phase: Preclinical

Molecular Formula: C22H20N4O2S

Molecular Weight: 404.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)N1CCCC1)c1nc2ccc(-c3ccccc3)cc2s1

Standard InChI:  InChI=1S/C22H20N4O2S/c23-13-17(21(28)24-14-20(27)26-10-4-5-11-26)22-25-18-9-8-16(12-19(18)29-22)15-6-2-1-3-7-15/h1-3,6-9,12,17H,4-5,10-11,14H2,(H,24,28)

Standard InChI Key:  BKXXMDCWHCVLJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562731

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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: 404.50

Molecular Weight (Monoisotopic): 404.1307

AlogP: 3.31

#Rotatable Bonds: 5

Polar Surface Area: 86.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 2.51

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.75

References

1. Meng W, Adam LP, Behnia K, Zhao L, Yang R, Kopcho LM, Locke GA, Taylor DS, Yin X, Wexler RR, Finlay H..  (2019)  Benzothiazole-based compounds as potent endothelial lipase inhibitors.,  29  (20): [PMID:31519373] [10.1016/j.bmcl.2019.126673]

Source

Source(1):

• Scientific Literature