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Compounds
ALA1939718

4-(Adenosyl)[(methyl)amino)-N-(2-(4-(2-(4-(adenosyl)(methyl)amino)butanamido)ethoxy)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d][1,2,3]triazol-1-yl)ethyl)butanamide

ID: ALA1939718

Chembl Id: CHEMBL1939718

PubChem CID: 57397285

Max Phase: Preclinical

Molecular Formula: C42H63N17O9

Molecular Weight: 950.08

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C42H63N17O9/c1-55(18-26-33(62)35(64)41(67-26)57-22-51-31-37(43)47-20-49-39(31)57)14-6-10-28(60)45-12-16-59-24-8-4-3-5-9-25(30(24)53-54-59)66-17-13-46-29(61)11-7-15-56(2)19-27-34(63)36(65)42(68-27)58-23-52-32-38(44)48-21-50-40(32)58/h20-23,25-27,33-36,41-42,62-65H,3-19H2,1-2H3,(H,45,60)(H,46,61)(H2,43,47,49)(H2,44,48,50)/t25?,26-,27-,33-,34-,35-,36-,41-,42-/m1/s1

Standard InChI Key: BHXTUNAYZWRUNW-ZACKKUECSA-N

Alternative Forms

Parent:

ALA1939718
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-[2-[4-[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoylamino]ethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethyl]

Associated Targets(non-human)

metJ Met repressor (40 Activities)

Discover Target: metJ

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: 950.08	Molecular Weight (Monoisotopic): 949.4995	AlogP: -1.81	#Rotatable Bonds: 21
Polar Surface Area: 343.24	Molecular Species: BASE	HBA: 24	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 26	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.17	CX Basic pKa: 8.69	CX LogP: -2.50	CX LogD: -4.55
Aromatic Rings: 5	Heavy Atoms: 68	QED Weighted: 0.04	Np Likeness Score: -0.31

References

1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A.. (2012) Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues., 22 (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017]

Source

Source(1):

Scientific Literature