| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA418785
Max Phase: Preclinical
Molecular Formula: C29H36N2O5
Molecular Weight: 492.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
Standard InChI: InChI=1S/C29H36N2O5/c1-3-4-5-28-30-25-16-27(34-11-10-32)26(33-2)15-24(25)29(31-28)21-12-22(35-17-19-6-7-19)14-23(13-21)36-18-20-8-9-20/h12-16,19-20,32H,3-11,17-18H2,1-2H3
Standard InChI Key: BONRFJGOADUQPC-UHFFFAOYSA-N
Associated Targets(Human)
PDE3A Tclin Phosphodiesterase 3 (1749 Activities)
PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Pde4b Phosphodiesterase 4B (44 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pde4d Phosphodiesterase 4 (578 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 492.62 | Molecular Weight (Monoisotopic): 492.2624 | AlogP: 5.60 | #Rotatable Bonds: 14 |
| Polar Surface Area: 82.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.33 | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -0.46 |
References
| 1. Charpiot B, Brun J, Donze I, Naef R, Stefani M, Mueller T.. (1998) Quinazolines: combined type 3 and 4 phosphodiesterase inhibitors., 8 (20): [PMID:9873643] [10.1016/s0960-894x(98)00508-3] |
Source
Source(1):