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

྾

8,9-Dimethoxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

ID: ALA177685

Chembl Id: CHEMBL177685

PubChem CID: 44385997

Max Phase: Preclinical

Molecular Formula: C17H18O5

Molecular Weight: 302.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OC)C1=C(CCC(C)(C)O1)C(=O)C2=O

Standard InChI: InChI=1S/C17H18O5/c1-17(2)6-5-9-14(18)15(19)10-7-12(20-3)13(21-4)8-11(10)16(9)22-17/h7-8H,5-6H2,1-4H3

Standard InChI Key: AHYLLBLHUFMUFC-UHFFFAOYSA-N

Parent:

ALA177685
8,9-Dimethoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)

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

Rauscher murine leukemia virus (38 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

Avian myeloblastosis virus (26 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: 302.33	Molecular Weight (Monoisotopic): 302.1154	AlogP: 2.77	#Rotatable Bonds: 2
Polar Surface Area: 61.83	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.31	CX LogD: 2.31
Aromatic Rings: 1	Heavy Atoms: 22	QED Weighted: 0.79	Np Likeness Score: 1.34

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW.. (1984) beta-Lapachone: synthesis of derivatives and activities in tumor models., 27 (8): [PMID:6205152] [10.1021/jm00374a010]
2. Lim SM, Jeong Y, Lee S, Im H, Tae HS, Kim BG, Park HD, Park J, Hong S.. (2015) Identification of β-Lapachone Analogs as Novel MALT1 Inhibitors To Treat an Aggressive Subtype of Diffuse Large B-Cell Lymphoma., 58 (21): [PMID:26496175] [10.1021/acs.jmedchem.5b01415]

Source(1):