ID: ALA5081495
Chembl Id: CHEMBL5081495
PubChem CID: 166629105
Max Phase: Preclinical
Molecular Formula: C8H15N4O5+
Molecular Weight: 247.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[N+](C)(C)CC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
Standard InChI: InChI=1S/C8H15N4O5/c1-12(2,3)4-7(13)9-5-8(6-9,10(14)15)11(16)17/h4-6H2,1-3H3/q+1
Standard InChI Key: OMJSMSSKMLBLTD-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: 247.23 | Molecular Weight (Monoisotopic): 247.1037 | AlogP: -1.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.59 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -4.75 | CX LogD: -4.75 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.27 | Np Likeness Score: -0.24 |
| 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):
