(R)-2,5,8,11,14,17,20,23-octaoxapentacosan-25-yl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4787980

Chembl Id: CHEMBL4787980

PubChem CID: 162669895

Max Phase: Preclinical

Molecular Formula: C38H56N2O16S

Molecular Weight: 828.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC

Standard InChI:  InChI=1S/C38H56N2O16S/c1-5-55-34-27-29(9-10-33(34)47-3)32(28-57(4,44)45)40-36(41)30-7-6-8-31(35(30)37(40)42)39-38(43)56-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-14-13-48-12-11-46-2/h6-10,27,32H,5,11-26,28H2,1-4H3,(H,39,43)/t32-/m0/s1

Standard InChI Key:  MKVXMOXXNMSRPT-YTTGMZPUSA-N

Alternative Forms

1. Parent:

   

   ALA4787980

   ---

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: 828.93

Molecular Weight (Monoisotopic): 828.3351

AlogP: 2.79

#Rotatable Bonds: 32

Polar Surface Area: 202.15

Molecular Species: NEUTRAL

HBA: 16

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.75

References

1. Peng T,Qi B,He J,Ke H,Shi J.  (2020)  Advances in the Development of Phosphodiesterase-4 Inhibitors.,  63  (19): [PMID:32255344] [10.1021/acs.jmedchem.9b02170]

Source

Source(1):

• Scientific Literature