ID: ALA3338447
Chembl Id: CHEMBL3338447
PubChem CID: 17848275
Max Phase: Preclinical
Molecular Formula: C28H26ClN3O7
Molecular Weight: 551.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(COc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Standard InChI: InChI=1S/C28H26ClN3O7/c1-34-22-9-8-17(11-21(22)29)15-38-27-20(14-31-28(32-27)39-16-19-7-5-6-10-30-19)25(33)18-12-23(35-2)26(37-4)24(13-18)36-3/h5-14H,15-16H2,1-4H3
Standard InChI Key: SDIMDWARQLNMCM-UHFFFAOYSA-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: 551.98 | Molecular Weight (Monoisotopic): 551.1459 | AlogP: 4.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 111.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.78 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.88 |
| 1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Murakami M, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K.. (2014) Design and synthesis of novel 5-(3,4,5-trimethoxybenzoyl)-4-aminopyrimidine derivatives as potent and selective phosphodiesterase 5 inhibitors: scaffold hopping using a pseudo-ring by intramolecular hydrogen bond formation., 24 (22): [PMID:25442307] [10.1016/j.bmcl.2014.09.082] |
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