ID: ALA4438345

Max Phase: Preclinical

Molecular Formula: C27H28N6O3S

Molecular Weight: 516.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1

Standard InChI:  InChI=1S/C27H28N6O3S/c1-32-10-12-33(13-11-32)27(36)18-4-2-17(3-5-18)19-6-9-22-23(14-19)37-26(31-22)21(15-28)25(35)29-16-24(34)30-20-7-8-20/h2-6,9,14,20-21H,7-8,10-13,16H2,1H3,(H,29,35)(H,30,34)

Standard InChI Key:  IVIUMQUPVJDECZ-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: 516.63

Molecular Weight (Monoisotopic): 516.1944

AlogP: 2.35

#Rotatable Bonds: 7

Polar Surface Area: 118.43

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: 6.86

CX LogP: 1.49

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.78

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