(R)-2,5,8,11-tetraoxatridecan-13-yl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4784887

Chembl Id: CHEMBL4784887

PubChem CID: 162665800

Max Phase: Preclinical

Molecular Formula: C30H40N2O12S

Molecular Weight: 652.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H40N2O12S/c1-5-43-26-19-21(9-10-25(26)39-3)24(20-45(4,36)37)32-28(33)22-7-6-8-23(27(22)29(32)34)31-30(35)44-18-17-42-16-15-41-14-13-40-12-11-38-2/h6-10,19,24H,5,11-18,20H2,1-4H3,(H,31,35)/t24-/m0/s1

Standard InChI Key:  QLKYUVIPOPJNTC-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA4784887

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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: 652.72

Molecular Weight (Monoisotopic): 652.2302

AlogP: 2.72

#Rotatable Bonds: 20

Polar Surface Area: 165.23

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.95

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