| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266963
Max Phase: Preclinical
Molecular Formula: C28H28O5
Molecular Weight: 444.53
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)CC=C(c1ccc3c(c1)OCCO3)C2=O
Standard InChI: InChI=1S/C28H28O5/c1-16(2)5-7-21-26(30)24-19(20-11-12-28(3,4)33-27(20)21)9-8-18(25(24)29)17-6-10-22-23(15-17)32-14-13-31-22/h5-6,8,10-12,15,30H,7,9,13-14H2,1-4H3
Standard InChI Key: RANITBPSGWTQEB-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 444.53 | Molecular Weight (Monoisotopic): 444.1937 | AlogP: 5.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 6.40 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: 2.02 |
References
| 1. Li X, Liao J, Jiang Z, Liu X, Chen S, He X, Zhu L, Duan X, Xu Z, Qi B, Guo X, Tong R, Shi J.. (2020) A concise review of recent advances in anti-heart failure targets and its small molecules inhibitors in recent years., 186 [PMID:31759729] [10.1016/j.ejmech.2019.111852] |
Source
Source(1):