(R)-2,5,8,11,14,17,20-heptaoxadocosan-22-yl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4757093

Chembl Id: CHEMBL4757093

PubChem CID: 162656959

Max Phase: Preclinical

Molecular Formula: C36H52N2O15S

Molecular Weight: 784.88

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H52N2O15S/c1-5-52-32-25-27(9-10-31(32)45-3)30(26-54(4,42)43)38-34(39)28-7-6-8-29(33(28)35(38)40)37-36(41)53-24-23-51-22-21-50-20-19-49-18-17-48-16-15-47-14-13-46-12-11-44-2/h6-10,25,30H,5,11-24,26H2,1-4H3,(H,37,41)/t30-/m0/s1

Standard InChI Key:  KODLAJVZSKZXCU-PMERELPUSA-N

Alternative Forms

1. Parent:

   

   ALA4757093

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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: 784.88

Molecular Weight (Monoisotopic): 784.3088

AlogP: 2.77

#Rotatable Bonds: 29

Polar Surface Area: 192.92

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: -0.79

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