ID: ALA5272911
Chembl Id: CHEMBL5272911
Max Phase: Preclinical
Molecular Formula: C15H21N3O2
Molecular Weight: 275.35
Associated Items:
Canonical SMILES: CCC(CC)Nc1ncnc2c(OC)c(OC)ccc12
Standard InChI: InChI=1S/C15H21N3O2/c1-5-10(6-2)18-15-11-7-8-12(19-3)14(20-4)13(11)16-9-17-15/h7-10H,5-6H2,1-4H3,(H,16,17,18)
Standard InChI Key: UASVJHJKCAJGHA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 275.35 | Molecular Weight (Monoisotopic): 275.1634 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.04 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.58 |
| 1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH.. (2021) Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery., 64 (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115] |
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