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

ID: ALA4064517

PubChem CID: 49871885

Max Phase: Preclinical

Molecular Formula: C25H33N3O5

Molecular Weight: 455.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H33N3O5/c1-6-16(7-2)21-11-19(12-22(26-21)31-5)25-27-24(28-33-25)18-9-15(4)23(17(8-3)10-18)32-14-20(30)13-29/h9-12,16,20,29-30H,6-8,13-14H2,1-5H3/t20-/m0/s1

Standard InChI Key:  RSGHIJYQEOTUNA-FQEVSTJZSA-N

Molfile:  

     RDKit          2D

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    6.1223  -26.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5202  -29.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705  -29.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244  -28.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736  -28.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4308  -28.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800  -28.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388  -29.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720  -27.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600  -24.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568  -23.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 28 30  1  6
 29 31  1  0
 20 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4064517

   (S)-3-(2-Ethyl-4-{5-[2-(1-ethyl-propyl)-6-methoxy-pyridin-4-yl]-[1,2,4]oxadiazol-3-yl}-6-methyl-phenoxy)-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: 455.56

Molecular Weight (Monoisotopic): 455.2420

AlogP: 4.31

#Rotatable Bonds: 11

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: 0.62

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.44

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