| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA98730
Max Phase: Preclinical
Molecular Formula: C29H35N3O6
Molecular Weight: 521.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(N3CCOCC3)nc2cc1OCCO
Standard InChI: InChI=1S/C29H35N3O6/c1-34-26-15-24-25(16-27(26)36-11-8-33)30-29(32-6-9-35-10-7-32)31-28(24)21-12-22(37-17-19-2-3-19)14-23(13-21)38-18-20-4-5-20/h12-16,19-20,33H,2-11,17-18H2,1H3
Standard InChI Key: MVGFOISECUJJPH-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 |
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Pde4b Phosphodiesterase 4B (44 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 521.61 | Molecular Weight (Monoisotopic): 521.2526 | AlogP: 4.09 | #Rotatable Bonds: 12 |
| Polar Surface Area: 95.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.13 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.76 |
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):