ID: ALA3404007
Chembl Id: CHEMBL3404007
PubChem CID: 10227692
Max Phase: Preclinical
Molecular Formula: C24H25ClN6O3
Molecular Weight: 480.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
Standard InChI: InChI=1S/C24H25ClN6O3/c1-29-9-7-26-22(29)17-11-21(33)31(13-15-5-6-20(34-2)19(25)10-15)23-18(17)12-27-24(28-23)30-8-3-4-16(30)14-32/h5-7,9-12,16,32H,3-4,8,13-14H2,1-2H3/t16-/m0/s1
Standard InChI Key: KYRQIIVLDAOATK-INIZCTEOSA-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: 480.96 | Molecular Weight (Monoisotopic): 480.1677 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.63 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.11 |
| 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] |
Source(1):
