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3-(Carboxy-phosphono-methoxy)-5-phosphonooxy-benzoic acid; tetrasodium salt ID: ALA313253
PubChem CID: 44321919
Max Phase: Preclinical
Molecular Formula: C9H6Na4O12P2
Molecular Weight: 372.12
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C([O-])c1cc(OC(C(=O)[O-])P(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C9H10O12P2.4Na/c10-7(11)4-1-5(3-6(2-4)21-23(17,18)19)20-9(8(12)13)22(14,15)16;;;;/h1-3,9H,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19);;;;/q;4*+1/p-4
Standard InChI Key: GOMCBQZQHUNFIH-UHFFFAOYSA-J
Molfile:
RDKit 2D
27 23 0 0 0 0 0 0 0 0999 V2000
7.0750 0.9208 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
5.5917 0.2625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -1.8000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0167 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 2.4208 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-0.2333 -2.4167 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.1167 -2.0542 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 2 1 0
4 11 1 0
5 3 1 0
6 7 1 0
7 15 2 0
8 3 1 0
9 8 1 0
10 16 1 0
11 10 1 0
12 2 1 0
13 2 2 0
14 4 1 0
15 9 1 0
16 9 2 0
17 10 2 0
18 4 2 0
19 5 1 0
20 6 1 0
21 5 2 0
22 6 2 0
23 2 1 0
24 4 1 0
7 17 1 0
M CHG 8 1 1 12 -1 14 -1 19 -1 20 -1 25 1 26 1 27 1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 372.12Molecular Weight (Monoisotopic): 371.9647AlogP: -0.18#Rotatable Bonds: 7Polar Surface Area: 208.12Molecular Species: ACIDHBA: 6HBD: 6#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 1.01CX Basic pKa: ┄CX LogP: -1.03CX LogD: -13.35Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.34Np Likeness Score: 0.37
References 1. Miller MJ, Braccolino DS, Clearly DG, Ream JE, Walker MC, Sikorski JA. (1994) EPSP synthase inhibitor design IV. New aromatic substrate analogs and symmetrical inhibitors containing novel 3-phosphate mimics., 4 (21): [10.1016/S0960-894X(01)80293-6 ]