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Compounds
ALA3799441

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

ID: ALA3799441

Chembl Id: CHEMBL3799441

PubChem CID: 66829334

Max Phase: Preclinical

Molecular Formula: C27H38N4O5S

Molecular Weight: 530.69

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1CC

Standard InChI: InChI=1S/C27H38N4O5S/c1-6-9-31(5)14-23-18(7-2)12-22(37-23)27-29-26(30-36-27)20-10-17(4)25(19(8-3)11-20)35-16-21(33)13-28-24(34)15-32/h10-12,21,32-33H,6-9,13-16H2,1-5H3,(H,28,34)/t21-/m0/s1

Standard InChI Key: YXJLBZSOQPOXSH-NRFANRHFSA-N

Alternative Forms

Parent:

ALA3799441
N-[(2S)-3-[2-ethyl-4-[5-[4-ethyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

Associated Targets(Human)

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 530.69	Molecular Weight (Monoisotopic): 530.2563	AlogP: 3.59	#Rotatable Bonds: 14
Polar Surface Area: 120.95	Molecular Species: BASE	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: 8.81	CX LogP: 4.58	CX LogD: 3.16
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.29	Np Likeness Score: -1.17

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