ID: ALA4589925

Max Phase: Preclinical

Molecular Formula: C20H18F3N5O5S3

Molecular Weight: 561.59

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1

Standard InChI:  InChI=1S/C20H18F3N5O5S3/c21-20(22,23)8-9-35(29,30)17(18-28-27-16(33-18)11-25-36(24,31)32)19-26-14-7-6-13(10-15(14)34-19)12-4-2-1-3-5-12/h1-7,10,17,25H,8-9,11H2,(H2,24,31,32)

Standard InChI Key:  FSUNAHQRORLLSK-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: 561.59

Molecular Weight (Monoisotopic): 561.0422

AlogP: 3.10

#Rotatable Bonds: 9

Polar Surface Area: 158.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.76

CX Basic pKa: 1.27

CX LogP: 1.45

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.57

References

1. Johnson JA, Tora G, Pi Z, Phillips M, Yin X, Yang R, Zhao L, Chen AY, Taylor DS, Basso M, Rose A, Behnia K, Onorato J, Chen XQ, Abell LM, Lu H, Locke G, Caporuscio C, Galella M, Adam LP, Gordon D, Wexler RR, Finlay HJ..  (2018)  Sulfonylated Benzothiazoles as Inhibitors of Endothelial Lipase.,  9  (12): [PMID:30613337] [10.1021/acsmedchemlett.8b00424]

Source

Source(1):

• Scientific Literature