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ID: ALA3087998
Max Phase: Preclinical
Molecular Formula: C12H11N3O5S
Molecular Weight: 309.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1
Standard InChI: InChI=1S/C12H11N3O5S/c13-8-1-6-11(12(7-8)21(18,19)20)14-9-2-4-10(5-3-9)15(16)17/h1-7,14H,13H2,(H,18,19,20)
Standard InChI Key: OBTPEUAQRSSTFK-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: 309.30 | Molecular Weight (Monoisotopic): 309.0419 | AlogP: 2.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.56 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.40 | CX Basic pKa: 4.20 | CX LogP: 1.48 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: -1.20 |
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):