ID: ALA3404012
Chembl Id: CHEMBL3404012
PubChem CID: 69263799
Max Phase: Preclinical
Molecular Formula: C22H25ClN6O3
Molecular Weight: 456.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl
Standard InChI: InChI=1S/C22H25ClN6O3/c1-28-9-7-24-21(28)19(31)16-12-26-22(29-8-3-4-15(29)13-30)27-20(16)25-11-14-5-6-18(32-2)17(23)10-14/h5-7,9-10,12,15,30H,3-4,8,11,13H2,1-2H3,(H,25,26,27)/t15-/m0/s1
Standard InChI Key: BDRSPEXYLARNMD-HNNXBMFYSA-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: Small molecule | 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: 456.93 | Molecular Weight (Monoisotopic): 456.1677 | AlogP: 2.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.54 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.25 |
| 1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Mochida H, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K.. (2015) 8-(3-chloro-4-methoxybenzyl)-8H-pyrido[2,3-d]pyrimidin-7-one derivatives as potent and selective phosphodiesterase 5 inhibitors., 25 (7): [PMID:25754491] [10.1016/j.bmcl.2015.02.041] |
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