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Compounds
ALA570394

2-(4-(4-(4-(4-aminophenethylamino)-6-(3-aminophenylamino)-1,3,5-triazin-2-ylamino)phenethylamino)-6-(3-aminophenylamino)-1,3,5-triazin-2-ylamino)ethanol

ID: ALA570394

Chembl Id: CHEMBL570394

Cas Number: 852672-83-4

PubChem CID: 11422615

Max Phase: Preclinical

Molecular Formula: C36H41N15O

Molecular Weight: 699.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1

Standard InChI: InChI=1S/C36H41N15O/c37-25-11-7-23(8-12-25)15-17-41-32-48-34(51-36(49-32)45-30-6-2-4-27(39)22-30)43-28-13-9-24(10-14-28)16-18-40-31-46-33(42-19-20-52)50-35(47-31)44-29-5-1-3-26(38)21-29/h1-14,21-22,52H,15-20,37-39H2,(H3,40,42,44,46,47,50)(H3,41,43,45,48,49,51)

Standard InChI Key: CRWAVDCABCBQJR-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA570394
Ethanol, 2-[[4-[(3-aminophenyl)amino]-6-[[2-[4-[[4-[(3-aminophenyl)amino]-6-[[2-(4-aminophenyl)ethyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]amino]-1,3,5-triazin-2-yl]amino]-

Associated Targets(Human)

FCGR1A Tclin High affinity immunoglobulin gamma Fc receptor I (24 Activities)

Discover Target: FCGR1A

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

FCGR2A Tbio Low affinity immunoglobulin gamma Fc region receptor II-a (1 Activities)

Discover Target: FCGR2A

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

FCGR3B Tbio Low affinity immunoglobulin gamma Fc region receptor III-B (1 Activities)

Discover Target: FCGR3B

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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: 699.83	Molecular Weight (Monoisotopic): 699.3619	AlogP: 4.75	#Rotatable Bonds: 17
Polar Surface Area: 247.81	Molecular Species: NEUTRAL	HBA: 16	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.70	CX Basic pKa: 7.79	CX LogP: 5.40	CX LogD: 4.85
Aromatic Rings: 6	Heavy Atoms: 52	QED Weighted: 0.06	Np Likeness Score: -0.47

References

1. Zacharie B, Abbott SD, Bienvenu JF, Cameron AD, Cloutier J, Duceppe JS, Ezzitouni A, Fortin D, Houde K, Lauzon C, Moreau N, Perron V, Wilb N, Asselin M, Doucet A, Fafard ME, Gaudreau D, Grouix B, Sarra-Bournet F, St-Amant N, Gagnon L, Penney CL.. (2010) 2,4,6-trisubstituted triazines as protein a mimetics for the treatment of autoimmune diseases., 53 (3): [PMID:20047277] [10.1021/jm901403r]

Source

Source(1):

Scientific Literature