ID: ALA3404010
Chembl Id: CHEMBL3404010
PubChem CID: 10201022
Max Phase: Preclinical
Molecular Formula: C20H21ClN4O3
Molecular Weight: 400.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(=O)ccc3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
Standard InChI: InChI=1S/C20H21ClN4O3/c1-28-17-6-4-13(9-16(17)21)11-25-18(27)7-5-14-10-22-20(23-19(14)25)24-8-2-3-15(24)12-26/h4-7,9-10,15,26H,2-3,8,11-12H2,1H3/t15-/m0/s1
Standard InChI Key: MEKSVWXYQICRDX-HNNXBMFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 400.87 | Molecular Weight (Monoisotopic): 400.1302 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.48 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.94 |
| 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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