(R)-2,5,8,11,14-pentaoxahexadecan-16-yl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4752341

Chembl Id: CHEMBL4752341

PubChem CID: 162652446

Max Phase: Preclinical

Molecular Formula: C32H44N2O13S

Molecular Weight: 696.77

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H44N2O13S/c1-5-46-28-21-23(9-10-27(28)41-3)26(22-48(4,38)39)34-30(35)24-7-6-8-25(29(24)31(34)36)33-32(37)47-20-19-45-18-17-44-16-15-43-14-13-42-12-11-40-2/h6-10,21,26H,5,11-20,22H2,1-4H3,(H,33,37)/t26-/m0/s1

Standard InChI Key:  CEMCFBVPQLOBQK-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA4752341

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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: 696.77

Molecular Weight (Monoisotopic): 696.2564

AlogP: 2.74

#Rotatable Bonds: 23

Polar Surface Area: 174.46

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.89

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