| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471352
Max Phase: Preclinical
Molecular Formula: C31H36O8
Molecular Weight: 536.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
Standard InChI: InChI=1S/C31H36O8/c1-18(2)11-12-20-26-22(17-24(30(20)36-5)37-15-9-7-6-8-10-25(32)33)38-23-16-21-19(13-14-31(3,4)39-21)28(34)27(23)29(26)35/h11,13-14,16-17,34H,6-10,12,15H2,1-5H3,(H,32,33)
Standard InChI Key: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Associated Targets(Human)
PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE1B Tclin Phosphodiesterase 1B (178 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE8A Tclin Phosphodiesterase 8A (260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 536.62 | Molecular Weight (Monoisotopic): 536.2410 | AlogP: 6.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.43 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 6.96 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.16 | Np Likeness Score: 2.12 |
References
| 1. Liang J, Huang YY, Zhou Q, Gao Y, Li Z, Wu D, Yu S, Guo L, Chen Z, Huang L, Liang SH, He X, Wu R, Luo HB.. (2020) Discovery and Optimization of α-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia., 63 (6): [PMID:32115956] [10.1021/acs.jmedchem.0c00060] |
| 2. Huang YY, Deng J, Tian YJ, Liang J, Xie X, Huang Y, Zhu J, Zhu Z, Zhou Q, He X, Luo HB.. (2021) Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety., 64 (18.0): [PMID:34520193] [10.1021/acs.jmedchem.1c01085] |
Source
Source(1):