ID: ALA171700
Chembl Id: CHEMBL171700
PubChem CID: 44382228
Max Phase: Preclinical
Molecular Formula: C10H10FN5O3
Molecular Weight: 267.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10+/m0/s1
Standard InChI Key: NAWIFPQLACUTSO-RSPGNHOKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 267.22 | Molecular Weight (Monoisotopic): 267.0768 | AlogP: -0.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.30 | CX Basic pKa: 3.94 | CX LogP: -1.38 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: 0.69 |
| 1. Liu S, Wnuk SF, Yuan C, Robins MJ, Borchardt RT.. (1993) Adenosine-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase., 36 (7): [PMID:8464042] [10.1021/jm00059a013] |
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