ID: ALA3404014
Chembl Id: CHEMBL3404014
PubChem CID: 69370083
Max Phase: Preclinical
Molecular Formula: C19H23ClN4O3
Molecular Weight: 390.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl
Standard InChI: InChI=1S/C19H23ClN4O3/c1-12(26)15-10-22-19(24-7-3-4-14(24)11-25)23-18(15)21-9-13-5-6-17(27-2)16(20)8-13/h5-6,8,10,14,25H,3-4,7,9,11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
Standard InChI Key: ZKVBUXINNNFHDQ-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: 390.87 | Molecular Weight (Monoisotopic): 390.1459 | AlogP: 2.91 | #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: 5.77 | CX LogP: 3.06 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.99 |
| 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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