rac-benzyl 4-(2-(1-cyano-2-(2-(cyclopropylamino)-2-oxoethylamino)-2-oxoethyl)benzo[d]thiazol-6-yl)phenylcarbamate

ID: ALA4460999

Chembl Id: CHEMBL4460999

PubChem CID: 138632215

Max Phase: Preclinical

Molecular Formula: C29H25N5O4S

Molecular Weight: 539.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1

Standard InChI:  InChI=1S/C29H25N5O4S/c30-15-23(27(36)31-16-26(35)32-21-11-12-21)28-34-24-13-8-20(14-25(24)39-28)19-6-9-22(10-7-19)33-29(37)38-17-18-4-2-1-3-5-18/h1-10,13-14,21,23H,11-12,16-17H2,(H,31,36)(H,32,35)(H,33,37)

Standard InChI Key:  MOERFPPVXQXYQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460999

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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: 539.62

Molecular Weight (Monoisotopic): 539.1627

AlogP: 4.71

#Rotatable Bonds: 9

Polar Surface Area: 133.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.56

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