ID: ALA3527552
Chembl Id: CHEMBL3527552
PubChem CID: 71547362
Max Phase: Preclinical
Molecular Formula: C10H15N5O8S
Molecular Weight: 365.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C10H15N5O8S/c11-6(9(19)12-1-8(17)18)2-24-3-7(16)13-4-10(5-13,14(20)21)15(22)23/h6H,1-5,11H2,(H,12,19)(H,17,18)/t6-/m0/s1
Standard InChI Key: TXIBECGXJIBQLR-LURJTMIESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 365.32 | Molecular Weight (Monoisotopic): 365.0641 | AlogP: -2.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 199.01 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 7.75 | CX LogP: -4.61 | CX LogD: -4.75 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.22 | Np Likeness Score: -0.45 |
| 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] |
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