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5',6'-dimethyl-1,1':4'1''-terphenyl-2',3',4,4''-tetraol

ID: ALA2012939

Chembl Id: CHEMBL2012939

PubChem CID: 25191039

Max Phase: Preclinical

Molecular Formula: C20H18O4

Molecular Weight: 322.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1

Standard InChI: InChI=1S/C20H18O4/c1-11-12(2)18(14-5-9-16(22)10-6-14)20(24)19(23)17(11)13-3-7-15(21)8-4-13/h3-10,21-24H,1-2H3

Standard InChI Key: RUTNALOYVNJHSP-UHFFFAOYSA-N

Parent:

ALA2012939
3,6-Bis(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol

UCHL1 Tchem Ubiquitin carboxyl-terminal hydrolase isozyme L1 (107 Activities)

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

USP5 Tchem Ubiquitin carboxyl-terminal hydrolase 5 (172 Activities)

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

USP4 Tchem Ubiquitin carboxyl-terminal hydrolase 4 (12 Activities)

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

SENP1 Tchem Sentrin-specific protease 1 (681 Activities)

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

RBL-2H3 (1162 Activities)

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

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

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

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

Molecular Weight: 322.36	Molecular Weight (Monoisotopic): 322.1205	AlogP: 4.46	#Rotatable Bonds: 2
Polar Surface Area: 80.92	Molecular Species: NEUTRAL	HBA: 4	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.17	CX Basic pKa: ┄	CX LogP: 5.08	CX LogD: 5.07
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.53	Np Likeness Score: 0.40

1. Ye YQ, Onose J, Abe N, Koshino H, Takahashi S.. (2012) Design and synthesis of a vialinin A analog with a potent inhibitory activity of TNF-α production and its transformation into a couple of bioprobes., 22 (7): [PMID:22410084] [10.1016/j.bmcl.2012.02.034]
2. Okada K, Ye YQ, Taniguchi K, Yoshida A, Akiyama T, Yoshioka Y, Onose J, Koshino H, Takahashi S, Yajima A, Abe N, Yajima S.. (2013) Vialinin A is a ubiquitin-specific peptidase inhibitor., 23 (15): [PMID:23791076] [10.1016/j.bmcl.2013.05.093]
3. Yoshioka Y, Namiki D, Makiuchi M, Sugaya K, Onose J, Ashida H, Abe N.. (2016) Vialinin A and thelephantin G, potent inhibitors of tumor necrosis factor-α production, inhibit sentrin/SUMO-specific protease 1 enzymatic activity., 26 (17): [PMID:27491710] [10.1016/j.bmcl.2016.07.051]

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