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ID: ALA3088000
Max Phase: Preclinical
Molecular Formula: C10H10N2O4S
Molecular Weight: 254.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
Standard InChI: InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
Standard InChI Key: CWJQQASJVVAXKL-UHFFFAOYSA-N
Associated Targets(Human)
HCEC (18 Activities)
NCI-H157 (619 Activities)
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NT5E Tchem 5'-nucleotidase (622 Activities)
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Associated Targets(non-human)
Nt5e 5'-nucleotidase (305 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
| 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: 254.27 | Molecular Weight (Monoisotopic): 254.0361 | AlogP: 1.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.04 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.11 | CX Basic pKa: | CX LogP: -1.29 | CX LogD: -1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.03 |
References
| 1. Iqbal J, Saeed A, Raza R, Matin A, Hameed A, Furtmann N, Lecka J, Sévigny J, Bajorath J.. (2013) Identification of sulfonic acids as efficient ecto-5'-nucleotidase inhibitors., 70 [PMID:24215819] [10.1016/j.ejmech.2013.10.053] |
Source
Source(1):