ID: ALA4755779
Chembl Id: CHEMBL4755779
PubChem CID: 162655877
Max Phase: Preclinical
Molecular Formula: C20H21F2N5OS
Molecular Weight: 417.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ncnn23)C1
Standard InChI: InChI=1S/C20H21F2N5OS/c21-18(22)14-9-15(27-20(25-14)23-11-24-27)13-5-3-7-26(10-13)19(28)17-8-12-4-1-2-6-16(12)29-17/h8-9,11,13,18H,1-7,10H2
Standard InChI Key: KRGPRRIGJIXIIC-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: 417.49 | Molecular Weight (Monoisotopic): 417.1435 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| 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: ┄ | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -2.21 |
| 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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