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ID: ALA382634
Max Phase: Preclinical
Molecular Formula: C11H9O6P
Molecular Weight: 268.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1c(O)ccc2cc(OP(=O)(O)O)ccc12
Standard InChI: InChI=1S/C11H9O6P/c12-6-10-9-3-2-8(17-18(14,15)16)5-7(9)1-4-11(10)13/h1-6,13H,(H2,14,15,16)
Standard InChI Key: DQJHPQTYWOEJHT-UHFFFAOYSA-N
Associated Targets(Human)
ALDOA Tbio Fructose-bisphosphate aldolase A (1 Activities)
Associated Targets(non-human)
ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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ALD Fructose-bisphosphate aldoloase, glycosomal (41 Activities)
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ald Fructose-1,6-bisphospate aldolase (1 Activities)
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FBPA Aldolase (1 Activities)
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Molecule Features
| 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 268.16 | Molecular Weight (Monoisotopic): 268.0137 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.79 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: -1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 0.91 |
References
| 1. Dax C, Duffieux F, Chabot N, Coincon M, Sygusch J, Michels PA, Blonski C.. (2006) Selective irreversible inhibition of fructose 1,6-bisphosphate aldolase from Trypanosoma brucei., 49 (5): [PMID:16509566] [10.1021/jm050237b] |
Source
Source(1):