ID: ALA296114
Chembl Id: CHEMBL296114
PubChem CID: 44291390
Max Phase: Preclinical
Molecular Formula: C11H12FN5O2
Molecular Weight: 265.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2C1C/C(=C\F)C(O)C1O
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+
Standard InChI Key: KOUXHHRRBXETSM-GORDUTHDSA-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: 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. Matthews DP, Edwards ML, Mehdi S, Koehl JR, Wolos JA, McCarthy JR. (1993) (E) and (Z)5-fluoro olefin carbocyclic nucleosides: effect of olefin geometry on inhibition of s-adenosyl-l-homocysteine hydrolase, 3 (2): [10.1016/S0960-894X(01)80869-6] |
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