ID: ALA206725
Max Phase: Preclinical
Molecular Formula: C7H14N2O4
Molecular Weight: 190.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCCCN(O)C=O)C(=O)O
Standard InChI: InChI=1S/C7H14N2O4/c8-6(7(11)12)3-1-2-4-9(13)5-10/h5-6,13H,1-4,8H2,(H,11,12)/t6-/m0/s1
Standard InChI Key: YNVSSYWJQVVFPB-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: 190.20 | Molecular Weight (Monoisotopic): 190.0954 | AlogP: -0.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.86 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 9.57 | CX LogP: -3.21 | CX LogD: -3.24 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.22 | Np Likeness Score: 0.97 |
| 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):
