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6-hydroxy-9-(2-hydroxyphenyl)-3H-xanthen-3-one

ID: ALA1939840

Chembl Id: CHEMBL1939840

Cas Number: 199991-33-8

PubChem CID: 292386

Max Phase: Preclinical

Molecular Formula: C19H12O4

Molecular Weight: 304.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1ccc2c(-c3ccccc3O)c3ccc(O)cc3oc-2c1

Standard InChI: InChI=1S/C19H12O4/c20-11-5-7-14-17(9-11)23-18-10-12(21)6-8-15(18)19(14)13-3-1-2-4-16(13)22/h1-10,20,22H

Standard InChI Key: DTORADINSJYOQB-UHFFFAOYSA-N

GNB1 Tbio Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (71 Activities)

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

rmlD dTDP-4-dehydrorhamnose reductase (49 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: 304.30	Molecular Weight (Monoisotopic): 304.0736	AlogP: 3.98	#Rotatable Bonds: 1
Polar Surface Area: 70.67	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 6.41	CX Basic pKa: 2.94	CX LogP: 3.05	CX LogD: 2.02
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.52	Np Likeness Score: 0.88

1. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J.. (2011) Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening., 21 (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]
2. (2010) Compositions and methods for inhibiting g protein signaling,

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