| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800045
Max Phase: Preclinical
Molecular Formula: C27H32Cl2N8O4
Molecular Weight: 603.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)c1cc(C(=O)NCCCN(C)C)cc(-c2cc(NC(=O)Nc3c(Cl)cncc3Cl)c(=O)n(CC)n2)c1
Standard InChI: InChI=1S/C27H32Cl2N8O4/c1-5-31-24(38)17-10-16(11-18(12-17)25(39)32-8-7-9-36(3)4)21-13-22(26(40)37(6-2)35-21)33-27(41)34-23-19(28)14-30-15-20(23)29/h10-15H,5-9H2,1-4H3,(H,31,38)(H,32,39)(H2,30,33,34,41)
Standard InChI Key: LBWCSPVCIHIOEB-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4 3344 Activities
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: 603.51 | Molecular Weight (Monoisotopic): 602.1924 | AlogP: 3.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 150.35 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.83 | CX Basic pKa: 9.29 | CX LogP: 1.22 | CX LogD: -0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.62 |
References
| 1. Peng T,Qi B,He J,Ke H,Shi J. (2020) Advances in the Development of Phosphodiesterase-4 Inhibitors., 63 (19): [PMID:32255344] [10.1021/acs.jmedchem.9b02170] |
Source
Source(1):