ID: ALA4587475

Max Phase: Preclinical

Molecular Formula: C21H18N4O2S

Molecular Weight: 390.47

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1

Standard InChI:  InChI=1S/C21H18N4O2S/c22-11-16(20(27)23-12-19(26)24-15-7-8-15)21-25-17-9-6-14(10-18(17)28-21)13-4-2-1-3-5-13/h1-6,9-10,15-16H,7-8,12H2,(H,23,27)(H,24,26)

Standard InChI Key:  SHNOGRNWVUNUKY-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: 390.47

Molecular Weight (Monoisotopic): 390.1150

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 94.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.75

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