ID: ALA4545633

Max Phase: Preclinical

Molecular Formula: C26H25N5O4S

Molecular Weight: 503.58

Molecule Type: Unknown

Representations

Canonical SMILES:  N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1

Standard InChI:  InChI=1S/C26H25N5O4S/c27-14-20(24(33)28-15-23(32)29-19-6-7-19)25-30-21-8-5-18(13-22(21)36-25)16-1-3-17(4-2-16)26(34)31-9-11-35-12-10-31/h1-5,8,13,19-20H,6-7,9-12,15H2,(H,28,33)(H,29,32)

Standard InChI Key:  HVLQWXXHYLOLCT-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: 503.58

Molecular Weight (Monoisotopic): 503.1627

AlogP: 2.44

#Rotatable Bonds: 7

Polar Surface Area: 124.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 1.43

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.90

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