(S)-N-(1-((5-(N-(tert-butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)-6-methylpicolinamide

ID: ALA4445559

Chembl Id: CHEMBL4445559

PubChem CID: 146503512

Max Phase: Preclinical

Molecular Formula: C30H32N4O4S

Molecular Weight: 544.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)n1

Standard InChI:  InChI=1S/C30H32N4O4S/c1-20-11-8-17-25(31-20)28(35)33-26(19-21-12-6-5-7-13-21)29(36)32-24-16-9-15-23-22(24)14-10-18-27(23)39(37,38)34-30(2,3)4/h5-18,26,34H,19H2,1-4H3,(H,32,36)(H,33,35)/t26-/m0/s1

Standard InChI Key:  RPMUPAMDBOWVBK-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4445559

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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: 544.68

Molecular Weight (Monoisotopic): 544.2144

AlogP: 4.60

#Rotatable Bonds: 8

Polar Surface Area: 117.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.88

CX Basic pKa: 2.84

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.30

References

1.  (2018)  Usp30 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data