ID: ALA3526571
Chembl Id: CHEMBL3526571
PubChem CID: 118753071
Max Phase: Preclinical
Molecular Formula: C8H13N3O5S
Molecular Weight: 263.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])C1)C(=O)O
Standard InChI: InChI=1S/C8H13N3O5S/c9-6(8(13)14)3-17-4-7(12)10-1-5(2-10)11(15)16/h5-6H,1-4,9H2,(H,13,14)/t6-/m0/s1
Standard InChI Key: QKZVORRCXYXBOC-LURJTMIESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.27 | Molecular Weight (Monoisotopic): 263.0576 | AlogP: -1.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.77 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.90 | CX Basic pKa: 9.01 | CX LogP: -3.85 | CX LogD: -3.90 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.45 | Np Likeness Score: -0.60 |
| 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] |
Source(1):
