ID: ALA1160390
Max Phase: Preclinical
Molecular Formula: C7H5NO5
Molecular Weight: 183.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(C(=O)O)[n+]1[O-]
Standard InChI: InChI=1S/C7H5NO5/c9-6(10)4-2-1-3-5(7(11)12)8(4)13/h1-3H,(H,9,10)(H,11,12)
Standard InChI Key: JWCYHGVYVDMHQT-UHFFFAOYSA-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 |
|---|
| Molecular Weight: 183.12 | Molecular Weight (Monoisotopic): 183.0168 | AlogP: -0.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.87 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -7.35 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.48 | Np Likeness Score: -0.19 |
| 1. Couper L, McKendrick JE, Robins DJ, Chrystal EJ. (1994) Pyridine and piperidine derivatives as inhibitors of dihydrodipicolinic acid synthase, a key enzyme in the diaminopimelate pathway to l-lysine, 4 (19): [10.1016/0960-894X(94)85023-2] |
| 2. (2019) 10 (9): [10.1039/C9MD00107G] |
Source(1):
