ID: ALA4446981

Max Phase: Preclinical

Molecular Formula: C20H16FN5O3S

Molecular Weight: 425.45

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1

Standard InChI:  InChI=1S/C20H16FN5O3S/c21-17-4-2-12(7-23-17)11-1-3-15-16(5-11)30-20(26-15)14(6-22)19(28)24-8-18(27)25-13-9-29-10-13/h1-5,7,13-14H,8-10H2,(H,24,28)(H,25,27)

Standard InChI Key:  XNXVLLZYFKJWLJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 425.45

Molecular Weight (Monoisotopic): 425.0958

AlogP: 1.74

#Rotatable Bonds: 6

Polar Surface Area: 117.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.73

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