ID: ALA4453586
Chembl Id: CHEMBL4453586
PubChem CID: 50902978
Max Phase: Preclinical
Molecular Formula: C26H29FN4O2
Molecular Weight: 448.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C26H29FN4O2/c1-17(29-24(32)23-14-19-4-2-3-5-22(19)30-23)16-31-12-10-26(11-13-31)21(15-28-25(26)33)18-6-8-20(27)9-7-18/h2-9,14,17,21,30H,10-13,15-16H2,1H3,(H,28,33)(H,29,32)/t17-,21-/m0/s1
Standard InChI Key: CUBHHKRMIJNNFB-UWJYYQICSA-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 |
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| Molecular Weight: 448.54 | Molecular Weight (Monoisotopic): 448.2275 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.88 | CX Basic pKa: 8.50 | CX LogP: 2.72 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -0.50 |
| 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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