5-(3,5-di-tert-butyl-4-hydroxybenzyl)-4-hydroxythiazol-2(5H)-one

Names and Identifiers

Canonical SMILES: CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O

Standard InChI: InChI=1S/C18H25NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-8,13,20H,9H2,1-6H3,(H,19,21,22)

Standard InChI Key: QDYYSPGKYXWGSL-UHFFFAOYSA-N

SH-SY5Y (11521 Activities)

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

CISD1 Tchem CDGSH iron-sulfur domain-containing protein 1 (222 Activities)

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

CISD2 Tbio CDGSH iron-sulfur domain-containing protein 2 (10 Activities)

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

Cisd1 CDGSH iron-sulfur domain-containing protein 1 (3 Activities)

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

Mus musculus (284745 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: 335.47	Molecular Weight (Monoisotopic): 335.1555	AlogP: 4.72	#Rotatable Bonds: 2
Polar Surface Area: 69.89	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.75	CX Basic pKa: ┄	CX LogP: 5.10	CX LogD: 2.50
Aromatic Rings: 1	Heavy Atoms: 23	QED Weighted: 0.82	Np Likeness Score: 0.05

1. Geldenhuys WJ, Funk MO, Barnes KF, Carroll RT.. (2010) Structure-based design of a thiazolidinedione which targets the mitochondrial protein mitoNEET., 20 (3): [PMID:20064719] [10.1016/j.bmcl.2009.12.088]
2. Carroll RT, Dluzen DE, Stinnett H, Awale PS, Funk MO, Geldenhuys WJ.. (2011) Structure-activity relationship and docking studies of thiazolidinedione-type compounds with monoamine oxidase B., 21 (16): [PMID:21742494] [10.1016/j.bmcl.2011.06.060]
3. Geldenhuys WJ, Funk MO, Awale PS, Lin L, Carroll RT.. (2011) A novel binding assay identifies high affinity ligands to the rosiglitazone binding site of mitoNEET., 21 (18): [PMID:21782425] [10.1016/j.bmcl.2011.06.111]
4. Geldenhuys WJ, Yonutas HM, Morris DL, Sullivan PG, Darvesh AS, Leeper TC.. (2016) Identification of small molecules that bind to the mitochondrial protein mitoNEET., 26 (21): [PMID:27687671] [10.1016/j.bmcl.2016.09.009]
5. Geldenhuys WJ, Skolik R, Konkle ME, Menze MA, Long TE, Robart AR.. (2019) Binding of thiazolidinediones to the endoplasmic reticulum protein nutrient-deprivation autophagy factor-1., 29 (7): [PMID:30770154] [10.1016/j.bmcl.2019.01.041]

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