rac-2-cyano-N-(2-(cyclopropylamino)-2-oxoethyl)-2-(6-(3-oxoisoindolin-5-yl)benzo[d]thiazol-2-yl)acetamide

ID: ALA4553622

Chembl Id: CHEMBL4553622

PubChem CID: 138609421

Max Phase: Preclinical

Molecular Formula: C23H19N5O3S

Molecular Weight: 445.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1

Standard InChI:  InChI=1S/C23H19N5O3S/c24-9-17(22(31)26-11-20(29)27-15-4-5-15)23-28-18-6-3-13(8-19(18)32-23)12-1-2-14-10-25-21(30)16(14)7-12/h1-3,6-8,15,17H,4-5,10-11H2,(H,25,30)(H,26,31)(H,27,29)

Standard InChI Key:  LVXUCPYFNXPZRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553622

   ---

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: 445.50

Molecular Weight (Monoisotopic): 445.1209

AlogP: 2.21

#Rotatable Bonds: 6

Polar Surface Area: 123.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.34

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