ID: ALA4557424

Max Phase: Preclinical

Molecular Formula: C24H23N5O3S

Molecular Weight: 461.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1

Standard InChI:  InChI=1S/C24H23N5O3S/c1-29(2)24(32)16-5-3-4-14(10-16)15-6-9-19-20(11-15)33-23(28-19)18(12-25)22(31)26-13-21(30)27-17-7-8-17/h3-6,9-11,17-18H,7-8,13H2,1-2H3,(H,26,31)(H,27,30)

Standard InChI Key:  ZOVKZXYGCYCJCC-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: 461.55

Molecular Weight (Monoisotopic): 461.1522

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 115.19

Molecular Species: NEUTRAL

HBA: 6

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: 1.64

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.95

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