| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA607780
Max Phase: Preclinical
Molecular Formula: C12H14FN4O8P
Molecular Weight: 392.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1OC(n2cnc3c(O)nc(/C=C/F)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H14FN4O8P/c13-2-1-6-15-10-7(11(20)16-6)14-4-17(10)12-9(19)8(18)5(25-12)3-24-26(21,22)23/h1-2,4-5,8-9,12,18-19H,3H2,(H,15,16,20)(H2,21,22,23)/b2-1+/t5-,8-,9-,12?/m1/s1
Standard InChI Key: NDIKXOSKFLNBFN-CHJQRFPJSA-N
Associated Targets(Human)
Inosine-5'-monophosphate dehydrogenase (IMPDH) 61 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.24 | Molecular Weight (Monoisotopic): 392.0533 | AlogP: -0.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 180.28 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.22 | CX LogP: -0.78 | CX LogD: -3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.89 |
References
| 1. Nair V, Kamboj RC.. (2003) Inhibition of inosine monophosphate dehydrogenase (IMPDH) by 2-[2-(Z)-fluorovinyl]inosine 5'-monophosphate., 13 (4): [PMID:12639549] [10.1016/s0960-894x(02)01053-3] |
Source
Source(1):