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Compounds
ALA3828462

2-(12-acetamido-17-(5-(5-(4-bromophenyl)thiophen-2-yl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl)-15-methyl-1-(4-nitrophenyl)-1,4,7,10,13,16-hexaoxo-6-(2-phenylacetamido)-9-(3-(trifluoromethyl)benzyl)-2,3,6,9,12,15-hexaazaheptadecan-3-yl)-N-(2-((2-((2-amino-2-oxoethyl)(4-aminobutyl)amino)-2-oxoethyl)(4-aminobutyl)amino)-2-oxoethyl)-N-(2-methoxyethyl)acetamide

ID: ALA3828462

Chembl Id: CHEMBL3828462

PubChem CID: 127043097

Max Phase: Preclinical

Molecular Formula: C67H79BrF3N17O17S

Molecular Weight: 1563.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)CN(NC(=O)Cc1ccccc1)C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CN(NC(C)=O)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI: InChI=1S/C67H79BrF3N17O17S/c1-44(89)75-84(61(97)36-79(2)56(92)40-87-66(101)105-65(78-87)53-25-24-52(106-53)47-16-20-50(68)21-17-47)42-60(96)83(34-46-14-11-15-49(32-46)67(69,70)71)39-62(98)85(76-55(91)33-45-12-5-4-6-13-45)43-63(99)86(77-64(100)48-18-22-51(23-19-48)88(102)103)41-59(95)82(30-31-104-3)38-58(94)81(29-10-8-27-73)37-57(93)80(35-54(74)90)28-9-7-26-72/h4-6,11-25,32H,7-10,26-31,33-43,72-73H2,1-3H3,(H2,74,90)(H,75,89)(H,76,91)(H,77,100)

Standard InChI Key: JVUFYHWTSMKKCB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3828462
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Associated Targets(Human)

PAFAH1B2 Tchem Platelet-activating factor acetylhydrolase IB beta subunit (79 Activities)

Discover Target: PAFAH1B2

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: 1563.44	Molecular Weight (Monoisotopic): 1561.4696	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Sarma BK, Liu X, Kodadek T.. (2016) Identification of selective covalent inhibitors of platelet activating factor acetylhydrolase 1B2 from the screening of an oxadiazolone-capped peptoid-azapeptoid hybrid library., 24 (17): [PMID:27160052] [10.1016/j.bmc.2016.04.047]

Source

Source(1):

Scientific Literature