ID: ALA4591820
Chembl Id: CHEMBL4591820
PubChem CID: 50902621
Max Phase: Preclinical
Molecular Formula: C26H28FN3O2
Molecular Weight: 433.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
Standard InChI: InChI=1S/C26H28FN3O2/c1-19(29-24(31)12-7-20-5-3-2-4-6-20)18-30-15-13-26(14-16-30)23(17-28-25(26)32)21-8-10-22(27)11-9-21/h2-6,8-11,19,23H,13-18H2,1H3,(H,28,32)(H,29,31)/t19-,23+/m0/s1
Standard InChI Key: SFJGIYVIEAZRDO-WMZHIEFXSA-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: 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 |
|---|
| Molecular Weight: 433.53 | Molecular Weight (Monoisotopic): 433.2166 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.83 | CX Basic pKa: 8.35 | CX LogP: 3.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.73 | Np Likeness Score: -0.29 |
| 1. Waterson AG, Scott SA, Kett NR, Blobaum AL, Alex Brown H, Lindsley CW.. (2018) Isoform selective PLD inhibition by novel, chiral 2,8-diazaspiro[4.5]decan-1-one derivatives., 28 (23-24): [PMID:30528979] [10.1016/j.bmcl.2018.10.033] |
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