ID: ALA4757440
Chembl Id: CHEMBL4757440
PubChem CID: 162656343
Max Phase: Preclinical
Molecular Formula: C21H25N5OS
Molecular Weight: 395.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1
Standard InChI: InChI=1S/C21H25N5OS/c1-13-10-17(26-21(22-13)23-14(2)24-26)16-7-5-9-25(12-16)20(27)19-11-15-6-3-4-8-18(15)28-19/h10-11,16H,3-9,12H2,1-2H3
Standard InChI Key: FHNNVDXNLOGZGH-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: 395.53 | Molecular Weight (Monoisotopic): 395.1780 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.60 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -2.09 |
| 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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