(R)-2-(2-(2-methoxyethoxy)ethoxy)ethyl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4759270

Chembl Id: CHEMBL4759270

PubChem CID: 162657685

Max Phase: Preclinical

Molecular Formula: C28H36N2O11S

Molecular Weight: 608.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H36N2O11S/c1-5-40-24-17-19(9-10-23(24)37-3)22(18-42(4,34)35)30-26(31)20-7-6-8-21(25(20)27(30)32)29-28(33)41-16-15-39-14-13-38-12-11-36-2/h6-10,17,22H,5,11-16,18H2,1-4H3,(H,29,33)/t22-/m0/s1

Standard InChI Key:  TVDXHMKAWBDQFP-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4759270

   ---

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: 608.67

Molecular Weight (Monoisotopic): 608.2040

AlogP: 2.70

#Rotatable Bonds: 17

Polar Surface Area: 156.00

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.02

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