| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642431
Max Phase: Preclinical
Molecular Formula: C29H51N3
Molecular Weight: 441.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCN1CCN([C@@H](CNCc2ccccc2)CC2CCCCC2)C[C@@H]1CC(C)C
Standard InChI: InChI=1S/C29H51N3/c1-24(2)15-16-31-17-18-32(23-29(31)19-25(3)4)28(20-26-11-7-5-8-12-26)22-30-21-27-13-9-6-10-14-27/h6,9-10,13-14,24-26,28-30H,5,7-8,11-12,15-23H2,1-4H3/t28-,29+/m1/s1
Standard InChI Key: GCNDGNXMQOEIIO-WDYNHAJCSA-N
Associated Targets(Human)
L3.6pl 223 Activities
L-type amino acid transporter 1 388 Activities
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Associated Targets(non-human)
CHO-K1 1115 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHO-MG 239 Activities
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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: 441.75 | Molecular Weight (Monoisotopic): 441.4083 | AlogP: 6.19 | #Rotatable Bonds: 12 |
| Polar Surface Area: 18.51 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 7.22 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.45 |
References
| 1. Massaro C, Thomas J, Ikhlef H, Dinara S, Cronk S, Moots H, Phanstiel O.. (2020) Serendipitous Discovery of Leucine and Methionine Depletion Agents during the Search for Polyamine Transport Inhibitors., 63 (6): [PMID:32069402] [10.1021/acs.jmedchem.9b00568] |
Source
Source(1):