ID: ALA4746828
Chembl Id: CHEMBL4746828
PubChem CID: 162648029
Max Phase: Preclinical
Molecular Formula: C20H23N5O2S
Molecular Weight: 397.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
Standard InChI: InChI=1S/C20H23N5O2S/c1-27-18-10-15(25-20(23-18)21-12-22-25)14-6-4-8-24(11-14)19(26)17-9-13-5-2-3-7-16(13)28-17/h9-10,12,14H,2-8,11H2,1H3
Standard InChI Key: QSOHPYHFQDBVEE-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.50 | Molecular Weight (Monoisotopic): 397.1572 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -2.10 |
| 1. Tresadern G,Velter I,Trabanco AA,Van den Keybus F,Macdonald GJ,Somers MVF,Vanhoof G,Leonard PM,Lamers MBAC,Van Roosbroeck YEM,Buijnsters PJJA. (2020) [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration., 63 (21.0): [PMID:33105987] [10.1021/acs.jmedchem.0c01272] |
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