| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4522605
Max Phase: Preclinical
Molecular Formula: C32H25N7O5
Molecular Weight: 587.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)COc1ccc(-c2c(C#N)c(NC(=O)c3cccc(C[C@H](N)C(=O)O)c3)n3c(nc4ccccc43)c2C#N)cc1
Standard InChI: InChI=1S/C32H25N7O5/c1-36-27(40)17-44-21-11-9-19(10-12-21)28-22(15-33)29-37-25-7-2-3-8-26(25)39(29)30(23(28)16-34)38-31(41)20-6-4-5-18(13-20)14-24(35)32(42)43/h2-13,24H,14,17,35H2,1H3,(H,36,40)(H,38,41)(H,42,43)/t24-/m0/s1
Standard InChI Key: MLNOOVGSMCJSCE-DEOSSOPVSA-N
Associated Targets(Human)
SLC7A5 Tchem L-type amino acid transporter 1 (388 Activities)
SLC7A8 Tbio L-type amino acid transporter 2 (3 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
Slc7a5 Large neutral amino acids transporter small subunit 1 (4 Activities)
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Mus musculus (284745 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: 587.60 | Molecular Weight (Monoisotopic): 587.1917 | AlogP: 3.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 195.63 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.44 | CX Basic pKa: 9.41 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -1.03 |
References
| 1. Huttunen KM, Gynther M, Huttunen J, Puris E, Spicer JA, Denny WA.. (2016) A Selective and Slowly Reversible Inhibitor of l-Type Amino Acid Transporter 1 (LAT1) Potentiates Antiproliferative Drug Efficacy in Cancer Cells., 59 (12): [PMID:27253989] [10.1021/acs.jmedchem.6b00190] |
Source
Source(1):