ID: ALA295620
Chembl Id: CHEMBL295620
PubChem CID: 44293762
Max Phase: Preclinical
Molecular Formula: C11H12FN5O2
Molecular Weight: 265.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C/C(=C\F)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2+/t6-,8-,9+/m1/s1
Standard InChI Key: KOUXHHRRBXETSM-IKRITCMCSA-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: 265.25 | Molecular Weight (Monoisotopic): 265.0975 | AlogP: -0.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.13 | CX Basic pKa: 3.68 | CX LogP: -1.15 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: 0.51 |
| 1. Liu S, Wolfe MS, Yuan C, Ali SM, Borchardt RT. (1992) Synthesis and evaluation of 4-5-dehydro-5-fluoroaristeromycins as S-adenosyl-L-homocysteine (AdoHcy) hydrolase inhibitors, 2 (12): [10.1016/S0960-894X(00)80467-9] |
| 2. Liu S, Yuan CS, Borchardt RT.. (1996) Aristeromycin-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase., 39 (12): [PMID:8691429] [10.1021/jm950916u] |
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