ID: ALA206556
Max Phase: Preclinical
Molecular Formula: C8H16N2O3S
Molecular Weight: 220.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCCCNC(=O)CS)C(=O)O
Standard InChI: InChI=1S/C8H16N2O3S/c9-6(8(12)13)3-1-2-4-10-7(11)5-14/h6,14H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
Standard InChI Key: SWJXPVKNSRCVQH-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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| 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: 220.29 | Molecular Weight (Monoisotopic): 220.0882 | AlogP: -0.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.26 | CX Basic pKa: 9.79 | CX LogP: -2.93 | CX LogD: -2.93 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.35 | Np Likeness Score: 0.32 |
| 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] |
Source(1):
