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

ID: ALA4515353

Chembl Id: CHEMBL4515353

PubChem CID: 146503455

Max Phase: Preclinical

Molecular Formula: C30H30ClN3O4S

Molecular Weight: 564.11

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H30ClN3O4S/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:  XRQFZJZKMGOLOB-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4515353

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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: 564.11

Molecular Weight (Monoisotopic): 563.1646

AlogP: 5.55

#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: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.21

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