ID: ALA5084927
Chembl Id: CHEMBL5084927
Cas Number: 925206-68-4
PubChem CID: 57378943
Max Phase: Preclinical
Molecular Formula: C5H6IN3O5
Molecular Weight: 315.02
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(CI)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
Standard InChI: InChI=1S/C5H6IN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2
Standard InChI Key: ZJAWKXCGDDGRNF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.02 | Molecular Weight (Monoisotopic): 314.9352 | AlogP: -0.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.23 | Np Likeness Score: -0.50 |
| 1. Oronsky B, Guo X, Wang X, Cabrales P, Sher D, Cannizzo L, Wardle B, Abrouk N, Lybeck M, Caroen S, Oronsky A, Reid TR.. (2021) Discovery of RRx-001, a Myc and CD47 Downregulating Small Molecule with Tumor Targeted Cytotoxicity and Healthy Tissue Cytoprotective Properties in Clinical Development., 64 (11.0): [PMID:34043360] [10.1021/acs.jmedchem.1c00599] |
Source(1):
