JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA2316212

4-((1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenyl 5,21-dioxo-25-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-10,13,16-trioxa-6,20-diazapentacosan-1-oate

ID: ALA2316212

Chembl Id: CHEMBL2316212

PubChem CID: 71524860

Max Phase: Preclinical

Molecular Formula: C46H62N4O13S

Molecular Weight: 911.08

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c(OC)c2)ccc1O

Standard InChI: InChI=1S/C46H62N4O13S/c1-58-39-28-32(14-18-37(39)53)12-16-34(51)30-35(52)17-13-33-15-19-38(40(29-33)59-2)63-44(56)11-5-10-43(55)48-21-7-23-61-25-27-62-26-24-60-22-6-20-47-42(54)9-4-3-8-41-45-36(31-64-41)49-46(57)50-45/h12-19,28-29,36,41,45,53H,3-11,20-27,30-31H2,1-2H3,(H,47,54)(H,48,55)(H2,49,50,57)/b16-12+,17-13+/t36-,41-,45-/m0/s1

Standard InChI Key: RPAOZPHKRKDHOJ-REUBKWHVSA-N

Alternative Forms

Parent:

ALA2316212
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate

Associated Targets(Human)

ACTB Tbio Actin, cytoplasmic 1 (15 Activities)

Discover Target: ACTB

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

PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)

Discover Target: PHGDH

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

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

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: 911.08	Molecular Weight (Monoisotopic): 910.4034	AlogP: 4.53	#Rotatable Bonds: 32
Polar Surface Area: 226.15	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.28	CX Basic pKa: ┄	CX LogP: 3.27	CX LogD: 3.26
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.02	Np Likeness Score: 0.05

References

1. Angelo LS, Maxwell DS, Wu JY, Sun D, Hawke DH, McCutcheon IE, Slopis JM, Peng Z, Bornmann WG, Kurzrock R.. (2013) Binding partners for curcumin in human schwannoma cells: biologic implications., 21 (4): [PMID:23294827] [10.1016/j.bmc.2012.12.008]

Source

Source(1):

Scientific Literature