Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3526801
Max Phase: Preclinical
Molecular Formula: C15H23N5O8S
Molecular Weight: 433.44
Molecule Type: Small molecule
Associated Items:
ID: ALA3526801
Max Phase: Preclinical
Molecular Formula: C15H23N5O8S
Molecular Weight: 433.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC(=NO)C1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C15H23N5O8S/c16-9(1-2-12(22)23)14(26)18-10(15(27)17-3-13(24)25)6-29-7-11(21)20-4-8(5-20)19-28/h9-10,28H,1-7,16H2,(H,17,27)(H,18,26)(H,22,23)(H,24,25)/t9-,10-/m0/s1
Standard InChI Key: GYWPWYAWOOMMLH-UWVGGRQHSA-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 |
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Molecular Weight: 433.44 | Molecular Weight (Monoisotopic): 433.1267 | AlogP: -2.73 | #Rotatable Bonds: 12 |
Polar Surface Area: 211.72 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 3.45 | CX Basic pKa: 8.14 | CX LogP: -6.47 | CX LogD: -9.38 |
Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.14 | Np Likeness Score: -0.11 |
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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