ID: ALA208235
Max Phase: Preclinical
Molecular Formula: C10H20N2O6
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Delta-Ribosylornithine
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H20N2O6/c11-4(1-2-5(12)9(15)16)3-6-7(13)8(14)10(17)18-6/h4-8,10,13-14,17H,1-3,11-12H2,(H,15,16)/t4?,5-,6+,7+,8+,10+/m0/s1
Standard InChI Key: INZPMGDEKYQUKB-VXWGCPTNSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 264.28 | Molecular Weight (Monoisotopic): 264.1321 | AlogP: -2.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.26 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.63 | CX Basic pKa: 10.05 | CX LogP: -5.37 | CX LogD: -7.06 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.30 | Np Likeness Score: 2.09 |
| 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):
