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

ID: ALA4452285

Chembl Id: CHEMBL4452285

PubChem CID: 146503405

Max Phase: Preclinical

Molecular Formula: C28H29N3O4S2

Molecular Weight: 535.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)cccc12

Standard InChI:  InChI=1S/C28H29N3O4S2/c1-28(2,3)31-37(34,35)25-16-8-12-20-21(25)13-7-14-22(20)29-26(32)23(18-19-10-5-4-6-11-19)30-27(33)24-15-9-17-36-24/h4-17,23,31H,18H2,1-3H3,(H,29,32)(H,30,33)/t23-/m0/s1

Standard InChI Key:  HOCHFNFUYMKMCG-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4452285

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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: 535.69

Molecular Weight (Monoisotopic): 535.1599

AlogP: 4.96

#Rotatable Bonds: 8

Polar Surface Area: 104.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.88

CX Basic pKa: ┄

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.48

References

1.  (2018)  Usp30 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data