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

ID: ALA4459874

Chembl Id: CHEMBL4459874

PubChem CID: 138609447

Max Phase: Preclinical

Molecular Formula: C20H16FN5O2S

Molecular Weight: 409.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1

Standard InChI:  InChI=1S/C20H16FN5O2S/c21-17-6-2-12(9-23-17)11-1-5-15-16(7-11)29-20(26-15)14(8-22)19(28)24-10-18(27)25-13-3-4-13/h1-2,5-7,9,13-14H,3-4,10H2,(H,24,28)(H,25,27)

Standard InChI Key:  VJULUWPPORLTHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459874

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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: 409.45

Molecular Weight (Monoisotopic): 409.1009

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 107.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.91

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