Alizarin Red S

Names and Identifiers

Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)[O-])c(O)c2O.[Na+]

Standard InChI: InChI=1S/C14H9NO7S.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(13(18)14(10)19)15-23(20,21)22;/h1-5,15,18-19H,(H,20,21,22);/q;+1/p-1

Standard InChI Key: RNIUBLGLQXSMFJ-UHFFFAOYSA-M

Molfile:

     RDKit          2D

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    2.4999   -0.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9124    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  1  0
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  2  7  1  0
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  4  8  1  0
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  5 11  1  0
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 15 14  2  0
 10 15  1  0
  8 16  2  0
 11 17  2  0
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 13 19  1  0
 14 20  1  0
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 21 24  2  0
M  CHG  2   1   1  22  -1
M  END

Associated Targets(Human)

PGAM1 Tchem Phosphoglycerate mutase 1 (143 Activities)

Discover Target: PGAM1

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

Calculated Properties

Molecular Weight: 335.29	Molecular Weight (Monoisotopic): 335.0100	AlogP: 1.09	#Rotatable Bonds: 2
Polar Surface Area: 141.00	Molecular Species: ACID	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: -1.97	CX Basic pKa: ┄	CX LogP: 2.10	CX LogD: -0.42
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.41	Np Likeness Score: 0.59

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J.. (2022) Targeting PGAM1 in cancer: An emerging therapeutic opportunity., 244 [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

Scientific Literature