ID: ALA3404011
Chembl Id: CHEMBL3404011
PubChem CID: 69370781
Max Phase: Preclinical
Molecular Formula: C24H32ClN5O4
Molecular Weight: 490.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl
Standard InChI: InChI=1S/C24H32ClN5O4/c1-33-22-5-4-17(13-20(22)25)14-26-23-19(21(32)6-8-29-9-11-34-12-10-29)15-27-24(28-23)30-7-2-3-18(30)16-31/h4-5,13,15,18,31H,2-3,6-12,14,16H2,1H3,(H,26,27,28)/t18-/m0/s1
Standard InChI Key: YNNKKCCWMQZSKY-SFHVURJKSA-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: 490.00 | Molecular Weight (Monoisotopic): 489.2143 | AlogP: 2.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 100.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.05 | CX LogP: 2.97 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.26 |
| 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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