ID: ALA3404013
Chembl Id: CHEMBL3404013
PubChem CID: 69597154
Max Phase: Preclinical
Molecular Formula: C23H24ClN5O3
Molecular Weight: 453.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2ccccn2)cc1Cl
Standard InChI: InChI=1S/C23H24ClN5O3/c1-32-20-8-7-15(11-18(20)24)12-26-22-17(21(31)19-6-2-3-9-25-19)13-27-23(28-22)29-10-4-5-16(29)14-30/h2-3,6-9,11,13,16,30H,4-5,10,12,14H2,1H3,(H,26,27,28)/t16-/m0/s1
Standard InChI Key: FMDARWYFNBYNKW-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: 453.93 | Molecular Weight (Monoisotopic): 453.1568 | AlogP: 3.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.60 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.13 |
| 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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