(S)-N-(1-((5-(N-(tert-butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)-4-fluorobenzamide

ID: ALA4568841

Chembl Id: CHEMBL4568841

PubChem CID: 142474689

Max Phase: Preclinical

Molecular Formula: C30H30FN3O4S

Molecular Weight: 547.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)cccc12

Standard InChI:  InChI=1S/C30H30FN3O4S/c1-30(2,3)34-39(37,38)27-14-8-11-23-24(27)12-7-13-25(23)32-29(36)26(19-20-9-5-4-6-10-20)33-28(35)21-15-17-22(31)18-16-21/h4-18,26,34H,19H2,1-3H3,(H,32,36)(H,33,35)/t26-/m0/s1

Standard InChI Key:  YVAUWKFKBAPCIA-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4568841

   ---

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

Calculated Properties

Molecular Weight: 547.65

Molecular Weight (Monoisotopic): 547.1941

AlogP: 5.04

#Rotatable Bonds: 8

Polar Surface Area: 104.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.88

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.27

References

1.  (2018)  Usp30 inhibitors, 

2. Kluge AF,Lagu BR,Maiti P,Jaleel M,Webb M,Malhotra J,Mallat A,Srinivas PA,Thompson JE.  (2018)  Novel highly selective inhibitors of ubiquitin specific protease 30 (USP30) accelerate mitophagy.,  28  (15): [PMID:29935771] [10.1016/j.bmcl.2018.05.013]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data