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ID: ALA1235112
Max Phase: Preclinical
Molecular Formula: C6H14O12P2
Molecular Weight: 340.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
Standard InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
Standard InChI Key: XPYBSIWDXQFNMH-UYFOZJQFSA-N
Associated Targets(Human)
PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
Associated Targets(non-human)
ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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fba Fructose-bisphosphate aldolase (8 Activities)
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FBA1 Fructose-bisphosphate aldolase (13 Activities)
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fba Fructose-bisphosphate aldolase (188 Activities)
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fba Fructose-bisphosphate aldolase class II (6 Activities)
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ALD Fructose-bisphosphate aldoloase, glycosomal (41 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 340.11 | Molecular Weight (Monoisotopic): 339.9960 | AlogP: -3.14 | #Rotatable Bonds: 9 |
| Polar Surface Area: 211.28 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.01 | CX Basic pKa: | CX LogP: -3.51 | CX LogD: -10.38 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.21 | Np Likeness Score: 1.20 |
References
| 1. Daher R, Coinçon M, Fonvielle M, Gest PM, Guerin ME, Jackson M, Sygusch J, Therisod M.. (2010) Rational design, synthesis, and evaluation of new selective inhibitors of microbial class II (zinc dependent) fructose bis-phosphate aldolases., 53 (21): [PMID:20929256] [10.1021/jm1009814] |
| 2. Mabiala-Bassiloua CG, Arthus-Cartier G, Hannaert V, Thérisod H, Sygusch J, Thérisod M.. (2011) Mannitol Bis-phosphate Based Inhibitors of Fructose 1,6-Bisphosphate Aldolases., 2 (11): [PMID:24900268] [10.1021/ml200129s] |
| 3. Xu Y, Liu XH, Saunders M, Pearce S, Foulks JM, Parnell KM, Clifford A, Nix RN, Bullough J, Hendrickson TF, Wright K, McCullar MV, Kanner SB, Ho KK.. (2014) Discovery of 3-(trifluoromethyl)-1H-pyrazole-5-carboxamide activators of the M2 isoform of pyruvate kinase (PKM2)., 24 (2): [PMID:24374270] [10.1016/j.bmcl.2013.12.028] |
Source
Source(1):