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

ID: ALA4451888

Chembl Id: CHEMBL4451888

PubChem CID: 142474763

Max Phase: Preclinical

Molecular Formula: C28H29N5O4S

Molecular Weight: 531.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12

Standard InChI:  InChI=1S/C28H29N5O4S/c1-28(2,3)33-38(36,37)24-15-8-12-20-21(24)13-7-14-22(20)31-26(34)23(18-19-10-5-4-6-11-19)32-27(35)25-29-16-9-17-30-25/h4-17,23,33H,18H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1

Standard InChI Key:  APIMXUDTMIUDED-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4451888

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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: 531.64

Molecular Weight (Monoisotopic): 531.1940

AlogP: 3.69

#Rotatable Bonds: 8

Polar Surface Area: 130.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.88

CX Basic pKa: 0.21

CX LogP: 3.77

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -1.21

References

1.  (2018)  Usp30 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data