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SID49665453
ID: ALA1588469
Chembl Id: CHEMBL1588469
PubChem CID: 2831285
Max Phase: Preclinical
Molecular Formula: C11H11N3O5
Molecular Weight: 265.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1=C([N+](=O)[O-])C(c2ccc(O)c(O)c2)NC(=O)N1
Standard InChI: InChI=1S/C11H11N3O5/c1-5-10(14(18)19)9(13-11(17)12-5)6-2-3-7(15)8(16)4-6/h2-4,9,15-16H,1H3,(H2,12,13,17)
Standard InChI Key: OSFBVHNYJUOQIG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 265.23 | Molecular Weight (Monoisotopic): 265.0699 | AlogP: 0.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.22 | CX Basic pKa: ┄ | CX LogP: -0.19 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
