ID: ALA3404008
Chembl Id: CHEMBL3404008
PubChem CID: 10299334
Max Phase: Preclinical
Molecular Formula: C25H24ClN5O3
Molecular Weight: 477.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(=O)cc(-c3ccccn3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
Standard InChI: InChI=1S/C25H24ClN5O3/c1-34-22-8-7-16(11-20(22)26)14-31-23(33)12-18(21-6-2-3-9-27-21)19-13-28-25(29-24(19)31)30-10-4-5-17(30)15-32/h2-3,6-9,11-13,17,32H,4-5,10,14-15H2,1H3/t17-/m0/s1
Standard InChI Key: MKENMLADARUDLW-KRWDZBQOSA-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: 477.95 | Molecular Weight (Monoisotopic): 477.1568 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.56 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.07 |
| 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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