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rac-2-(6-(4-(azetidine-1-carbonyl)phenyl)benzo[d]thiazol-2-yl)-2-cyano-N-(2-(cyclopropylamino)-2-oxoethyl)acetamide

ID: ALA4557646

PubChem CID: 138609501

Max Phase: Preclinical

Molecular Formula: C25H23N5O3S

Molecular Weight: 473.56

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1

Standard InChI:  InChI=1S/C25H23N5O3S/c26-13-19(23(32)27-14-22(31)28-18-7-8-18)24-29-20-9-6-17(12-21(20)34-24)15-2-4-16(5-3-15)25(33)30-10-1-11-30/h2-6,9,12,18-19H,1,7-8,10-11,14H2,(H,27,32)(H,28,31)

Standard InChI Key:  LHMQMIXMDAADEW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4557646

    ---

Associated Targets(Human)

LIPG Tchem Endothelial lipase (1021 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LIPC Tchem Hepatic lipase (436 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 473.56Molecular Weight (Monoisotopic): 473.1522AlogP: 2.81#Rotatable Bonds: 7
Polar Surface Area: 115.19Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.28CX Basic pKa: CX LogP: 1.53CX LogD: 1.53
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.55Np Likeness Score: -1.85

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