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

ID: ALA3799923

Chembl Id: CHEMBL3799923

PubChem CID: 127048100

Max Phase: Preclinical

Molecular Formula: C27H39N5O5S

Molecular Weight: 545.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(-c2noc(-c3cc(C)c(CN(C)CCN(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO

Standard InChI:  InChI=1S/C27H39N5O5S/c1-7-19-12-20(10-18(3)25(19)36-16-21(34)13-28-24(35)15-33)26-29-27(37-30-26)22-11-17(2)23(38-22)14-32(6)9-8-31(4)5/h10-12,21,33-34H,7-9,13-16H2,1-6H3,(H,28,35)/t21-/m0/s1

Standard InChI Key:  AOFRCBZSANQULA-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3799923

   ---

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: 545.71

Molecular Weight (Monoisotopic): 545.2672

AlogP: 2.49

#Rotatable Bonds: 14

Polar Surface Area: 124.19

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.41

CX Basic pKa: 8.71

CX LogP: 3.31

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.18

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