ID: ALA1160398
Max Phase: Preclinical
Molecular Formula: C9H11N3O2
Molecular Weight: 193.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=N)c1cccc(C(=N)OC)n1
Standard InChI: InChI=1S/C9H11N3O2/c1-13-8(10)6-4-3-5-7(12-6)9(11)14-2/h3-5,10-11H,1-2H3
Standard InChI Key: KTYMELDRMZXNRH-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: 193.21 | Molecular Weight (Monoisotopic): 193.0851 | AlogP: 1.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 1.09 | CX LogD: 1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.54 | Np Likeness Score: -0.35 |
| 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):
