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SID26670834
ID: ALA2006639
Chembl Id: CHEMBL2006639
PubChem CID: 9557717
Max Phase: Preclinical
Molecular Formula: C17H11N5O4
Molecular Weight: 349.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn2ccc3ccccc3c2n1
Standard InChI: InChI=1S/C17H11N5O4/c23-17(20-18-9-12-5-6-15(26-12)22(24)25)14-10-21-8-7-11-3-1-2-4-13(11)16(21)19-14/h1-10H,(H,20,23)/b18-9+
Standard InChI Key: YGERYYKGJZEUGN-GIJQJNRQSA-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: 349.31 | Molecular Weight (Monoisotopic): 349.0811 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.36 | CX Basic pKa: 3.10 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
