rac-2-cyano-N-(2-(cyclopropylamino)-2-oxoethyl)-2-(6-(3-(piperidine-1-carbonyl)phenyl)benzo[d]thiazol-2-yl)acetamide

ID: ALA4581408

Chembl Id: CHEMBL4581408

PubChem CID: 138609502

Max Phase: Preclinical

Molecular Formula: C27H27N5O3S

Molecular Weight: 501.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc2s1

Standard InChI:  InChI=1S/C27H27N5O3S/c28-15-21(25(34)29-16-24(33)30-20-8-9-20)26-31-22-10-7-18(14-23(22)36-26)17-5-4-6-19(13-17)27(35)32-11-2-1-3-12-32/h4-7,10,13-14,20-21H,1-3,8-9,11-12,16H2,(H,29,34)(H,30,33)

Standard InChI Key:  YZHXHJDSIMLGFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4581408

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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: 501.61

Molecular Weight (Monoisotopic): 501.1835

AlogP: 3.59

#Rotatable Bonds: 7

Polar Surface Area: 115.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.82

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