| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA208921
Max Phase: Preclinical
Molecular Formula: C18H26NO6P
Molecular Weight: 383.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O)C(=O)OC2
Standard InChI: InChI=1S/C18H26NO6P/c1-4-13-12(3)15-10-25-18(21)16(15)17(20)14(13)6-5-11(2)9-19-7-8-26(22,23)24/h5,19-20H,4,6-10H2,1-3H3,(H2,22,23,24)/b11-5+
Standard InChI Key: BFBLPUNSIFCKOX-VZUCSPMQSA-N
Associated Targets(Human)
Inosine-5'-monophosphate dehydrogenase 2 1326 Activities
Inosine-5'-monophosphate dehydrogenase (IMPDH) 61 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Inosine-5'-monophosphate dehydrogenase 1 221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 383.38 | Molecular Weight (Monoisotopic): 383.1498 | AlogP: 2.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.09 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.30 | CX Basic pKa: 10.36 | CX LogP: 1.19 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: 1.48 |
References
| 1. Watkins WJ, Chen JM, Cho A, Chong L, Collins N, Fardis M, Huang W, Hung M, Kirschberg T, Lee WA, Liu X, Thomas W, Xu J, Zeynalzadegan A, Zhang J.. (2006) Phosphonic acid-containing analogues of mycophenolic acid as inhibitors of IMPDH., 16 (13): [PMID:16621550] [10.1016/j.bmcl.2006.03.097] |
Source
Source(1):