| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080858
Max Phase: Preclinical
Molecular Formula: C20H29N5O2
Molecular Weight: 371.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CNCCN1C(=O)[C@H](C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
Standard InChI: InChI=1S/C20H29N5O2/c1-14-13-21-9-12-24(14)19(26)15(2)23-10-7-16(8-11-23)25-18-6-4-3-5-17(18)22-20(25)27/h3-6,14-16,21H,7-13H2,1-2H3,(H,22,27)/t14-,15+/m1/s1
Standard InChI Key: FRQUDOGWPZXZKY-CABCVRRESA-N
Associated Targets(Human)
Phospholipase D1 469 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.49 | Molecular Weight (Monoisotopic): 371.2321 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 7.98 | CX LogP: 0.79 | CX LogD: 0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.27 |
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):