(R)-2,5,8,11,14,17-hexaoxanonadecan-19-yl 2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-ylcarbamate

ID: ALA4750999

Chembl Id: CHEMBL4750999

PubChem CID: 162651150

Max Phase: Preclinical

Molecular Formula: C34H48N2O14S

Molecular Weight: 740.82

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H48N2O14S/c1-5-49-30-23-25(9-10-29(30)43-3)28(24-51(4,40)41)36-32(37)26-7-6-8-27(31(26)33(36)38)35-34(39)50-22-21-48-20-19-47-18-17-46-16-15-45-14-13-44-12-11-42-2/h6-10,23,28H,5,11-22,24H2,1-4H3,(H,35,39)/t28-/m0/s1

Standard InChI Key:  NAMFJWFHAWRNEK-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA4750999

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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: 740.82

Molecular Weight (Monoisotopic): 740.2826

AlogP: 2.75

#Rotatable Bonds: 26

Polar Surface Area: 183.69

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.84

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