| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5087594
Max Phase: Preclinical
Molecular Formula: C18H25FN4O2
Molecular Weight: 348.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](CN1CCC(N2CCNC2=O)CC1)NC(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H25FN4O2/c1-13(21-17(24)14-2-4-15(19)5-3-14)12-22-9-6-16(7-10-22)23-11-8-20-18(23)25/h2-5,13,16H,6-12H2,1H3,(H,20,25)(H,21,24)/t13-/m0/s1
Standard InChI Key: JLMSUXMYGBGOQU-ZDUSSCGKSA-N
Associated Targets(Human)
Phospholipase D1 469 Activities
Phospholipase D2 437 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Calu-1 518 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 348.42 | Molecular Weight (Monoisotopic): 348.1962 | AlogP: 1.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 0.60 | CX LogD: 0.00 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.65 |
References
| 1. May-Dracka TL, Gao F, Hopkins BT, Hronowski X, Chen T, Chodaparambil JV, Metrick CM, Cullivan M, Enyedy I, Kaliszczak M, Kankel MW, Marx I, Michell-Robinson MA, Murugan P, Kumar PR, Rooney M, Schuman E, Sen A, Wang T, Ye T, Peterson EA.. (2022) Discovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance., 13 (4.0): [PMID:35450377] [10.1021/acsmedchemlett.1c00682] |
Source
Source(1):