(S)-N-(3-(4-(5-(5-((dimethylamino)methyl)-3,4-dimethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-2-hydroxypropyl)-2-hydroxyacetamide

ID: ALA3800102

Chembl Id: CHEMBL3800102

PubChem CID: 127045962

Max Phase: Preclinical

Molecular Formula: C25H34N4O5S

Molecular Weight: 502.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(-c2noc(-c3sc(CN(C)C)c(C)c3C)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO

Standard InChI:  InChI=1S/C25H34N4O5S/c1-7-17-9-18(8-14(2)22(17)33-13-19(31)10-26-21(32)12-30)24-27-25(34-28-24)23-16(4)15(3)20(35-23)11-29(5)6/h8-9,19,30-31H,7,10-13H2,1-6H3,(H,26,32)/t19-/m0/s1

Standard InChI Key:  QXVLOMBLUKAKCO-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3800102

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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: 502.64

Molecular Weight (Monoisotopic): 502.2250

AlogP: 2.86

#Rotatable Bonds: 11

Polar Surface Area: 120.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 8.46

CX LogP: 3.81

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.89

References

1. Lescop C, Müller C, Mathys B, Birker M, de Kanter R, Kohl C, Hess P, Nayler O, Rey M, Sieber P, Steiner B, Weller T, Bolli MH..  (2016)  Novel S1P1 receptor agonists - Part 4: Alkylaminomethyl substituted aryl head groups.,  116  [PMID:27061986] [10.1016/j.ejmech.2016.03.048]

Source

Source(1):

• Scientific Literature