(S)-3-(2-ethyl-4-(5-(2-isobutyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-6-methylphenoxy)propane-1,2-diol

ID: ALA4078154

PubChem CID: 68553112

Max Phase: Preclinical

Molecular Formula: C24H31N3O5

Molecular Weight: 441.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CO

Standard InChI:  InChI=1S/C24H31N3O5/c1-6-16-9-17(8-15(4)22(16)31-13-20(29)12-28)23-26-24(32-27-23)18-10-19(7-14(2)3)25-21(11-18)30-5/h8-11,14,20,28-29H,6-7,12-13H2,1-5H3/t20-/m0/s1

Standard InChI Key:  OKGLQXNZDYVFTE-FQEVSTJZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4078154

   (2S)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)pyridin-4-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.53

Molecular Weight (Monoisotopic): 441.2264

AlogP: 3.61

#Rotatable Bonds: 10

Polar Surface Area: 110.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.62

CX Basic pKa: 0.79

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -0.64

References

1. Dyckman AJ..  (2017)  Modulators of Sphingosine-1-phosphate Pathway Biology: Recent Advances of Sphingosine-1-phosphate Receptor 1 (S1P1) Agonists and Future Perspectives.,  60  (13): [PMID:28291340] [10.1021/acs.jmedchem.6b01575]

Source

Source(1):

• Scientific Literature