ID: ALA4786750

Max Phase: Preclinical

Molecular Formula: C29H29N3O4S

Molecular Weight: 515.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)cccc12

Standard InChI:  InChI=1S/C29H29N3O4S/c1-29(2,3)32-37(35,36)25-19-11-16-22-23(25)17-10-18-24(22)30-28(34)26(20-12-6-4-7-13-20)31-27(33)21-14-8-5-9-15-21/h4-19,26,32H,1-3H3,(H,30,34)(H,31,33)/t26-/m0/s1

Standard InChI Key:  GBTHOTNQOPMLCN-SANMLTNESA-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: 515.64

Molecular Weight (Monoisotopic): 515.1879

AlogP: 5.03

#Rotatable Bonds: 7

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: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.25

References

1. 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(1):

• Scientific Literature