ID: ALA306493
Max Phase: Preclinical
Molecular Formula: C7H5N9
Molecular Weight: 215.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc(-c2nn[nH]n2)nc(-c2nn[nH]n2)c1
Standard InChI: InChI=1S/C7H5N9/c1-2-4(6-9-13-14-10-6)8-5(3-1)7-11-15-16-12-7/h1-3H,(H,9,10,13,14)(H,11,12,15,16)
Standard InChI Key: JNFNAWKHINCFOO-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 215.18 | Molecular Weight (Monoisotopic): 215.0668 | AlogP: -0.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.81 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.11 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: -1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
| 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):
