2-(7-hydroxy-5,6-dimethyl-9-oxo-xanthen-4-yl)acetic acid

Names and Identifiers

Canonical SMILES: Cc1c(O)cc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

Standard InChI: InChI=1S/C17H14O5/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7,18H,6H2,1-2H3,(H,19,20)

Standard InChI Key: DJUDPJLXKKHPAB-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

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    0.7130    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1402    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4282   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  2  0
  6  5  1  0
  2  7  2  0
  3  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
  4 11  1  0
  6 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
  1 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
M  END

Alternative Forms

Parent:

ALA5191485
---

Associated Targets(non-human)

Sting1 Stimulator of interferon genes protein (255 Activities)

Discover Target: Sting1

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:	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

Biocomponents

Calculated Properties

Molecular Weight: 298.29	Molecular Weight (Monoisotopic): 298.0841	AlogP: 2.90	#Rotatable Bonds: 2
Polar Surface Area: 87.74	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.36	CX Basic pKa: ┄	CX LogP: 3.32	CX LogD: -0.09
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.71	Np Likeness Score: 0.81

References

1. Liu Y, Lu X, Qin N, Qiao Y, Xing S, Liu W, Feng F, Liu Z, Sun H.. (2021) STING, a promising target for small molecular immune modulator: A review., 211 [PMID:33360799] [10.1016/j.ejmech.2020.113113]

Source

Source(1):

Scientific Literature