rac-4-(2-(1-cyano-2-(2-(cyclopropylamino)-2-oxoethylamino)-2-oxoethyl)benzo[d]thiazol-6-yl)-2-fluoro-N,N-dimethylbenzamide

ID: ALA4458664

Chembl Id: CHEMBL4458664

PubChem CID: 138632211

Max Phase: Preclinical

Molecular Formula: C24H22FN5O3S

Molecular Weight: 479.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F

Standard InChI:  InChI=1S/C24H22FN5O3S/c1-30(2)24(33)16-7-3-13(9-18(16)25)14-4-8-19-20(10-14)34-23(29-19)17(11-26)22(32)27-12-21(31)28-15-5-6-15/h3-4,7-10,15,17H,5-6,12H2,1-2H3,(H,27,32)(H,28,31)

Standard InChI Key:  BWDWWEPOLBQNID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458664

   ---

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: 479.54

Molecular Weight (Monoisotopic): 479.1427

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 115.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 1.79

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -2.02

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