ID: ALA207406
Max Phase: Preclinical
Molecular Formula: C8H16N2O6S
Molecular Weight: 268.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
Standard InChI: InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5+,6+/m0/s1
Standard InChI Key: PWFBZASPUNGGAM-KVQBGUIXSA-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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 268.29 | Molecular Weight (Monoisotopic): 268.0729 | AlogP: -2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.11 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.88 | CX Basic pKa: 9.55 | CX LogP: -4.89 | CX LogD: -4.92 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.16 | Np Likeness Score: 0.51 |
| 1. Shen G, Rajan R, Zhu J, Bell CE, Pei D.. (2006) Design and synthesis of substrate and intermediate analogue inhibitors of S-ribosylhomocysteinase., 49 (10): [PMID:16686542] [10.1021/jm060047g] |
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