ID: ALA3404015
Chembl Id: CHEMBL3404015
PubChem CID: 86587299
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O3
Molecular Weight: 376.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
Standard InChI: InChI=1S/C18H21ClN4O3/c1-26-16-5-4-12(7-15(16)19)8-20-17-13(10-24)9-21-18(22-17)23-6-2-3-14(23)11-25/h4-5,7,9-10,14,25H,2-3,6,8,11H2,1H3,(H,20,21,22)/t14-/m0/s1
Standard InChI Key: BGWWPPIKYCSEDY-AWEZNQCLSA-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: 376.84 | Molecular Weight (Monoisotopic): 376.1302 | AlogP: 2.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.82 | CX LogP: 3.21 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.80 |
| 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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