ID: ALA4564514

Max Phase: Preclinical

Molecular Formula: C31H39N3O4S

Molecular Weight: 549.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCCC3)cccc12

Standard InChI:  InChI=1S/C31H39N3O4S/c1-31(2,3)34-39(37,38)28-20-12-17-24-25(28)18-11-19-26(24)32-30(36)27(21-22-13-7-6-8-14-22)33-29(35)23-15-9-4-5-10-16-23/h6-8,11-14,17-20,23,27,34H,4-5,9-10,15-16,21H2,1-3H3,(H,32,36)(H,33,35)/t27-/m0/s1

Standard InChI Key:  SKVGRIIJDCZLIA-MHZLTWQESA-N

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

Properties

Molecular Weight: 549.74

Molecular Weight (Monoisotopic): 549.2661

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: 5.76

CX LogD: 5.76

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.12

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