ID: ALA3526983
Chembl Id: CHEMBL3526983
PubChem CID: 71547275
Max Phase: Preclinical
Molecular Formula: C8H12N4O7S
Molecular Weight: 308.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)O
Standard InChI: InChI=1S/C8H12N4O7S/c9-5(7(14)15)1-20-2-6(13)10-3-8(4-10,11(16)17)12(18)19/h5H,1-4,9H2,(H,14,15)/t5-/m0/s1
Standard InChI Key: SKPHVUHPUBXVOO-YFKPBYRVSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 308.27 | Molecular Weight (Monoisotopic): 308.0427 | AlogP: -1.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.91 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.66 | CX Basic pKa: 8.83 | CX LogP: -3.50 | CX LogD: -3.51 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.31 | Np Likeness Score: -0.35 |
| 1. Scicinski J, Oronsky B, Taylor M, Luo G, Musick T, Marini J, Adams CM, Fitch WL.. (2012) Preclinical evaluation of the metabolism and disposition of RRx-001, a novel investigative anticancer agent., 40 (9): [PMID:22699395] [10.1124/dmd.112.046755] |
| 2. 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] |
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