ID: ALA3338446
Chembl Id: CHEMBL3338446
PubChem CID: 69264342
Max Phase: Preclinical
Molecular Formula: C29H29ClN4O6
Molecular Weight: 565.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN(C)c2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Standard InChI: InChI=1S/C29H29ClN4O6/c1-34(16-18-9-10-23(36-2)22(30)12-18)28-21(15-32-29(33-28)40-17-20-8-6-7-11-31-20)26(35)19-13-24(37-3)27(39-5)25(14-19)38-4/h6-15H,16-17H2,1-5H3
Standard InChI Key: YCUFZNNYACOSNO-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: 565.03 | Molecular Weight (Monoisotopic): 564.1776 | AlogP: 5.01 | #Rotatable Bonds: 12 |
| Polar Surface Area: 105.13 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.42 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.13 |
| 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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