| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1222048
Max Phase: Preclinical
Molecular Formula: C22H33N9O2
Molecular Weight: 455.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C22H33N9O2/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m0/s1
Standard InChI Key: NISFAIXCOKCVHV-ROUUACIJSA-N
Associated Targets(non-human)
GAP1 General amino-acid permease GAP1 (481 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 455.57 | Molecular Weight (Monoisotopic): 455.2757 | AlogP: 0.12 | #Rotatable Bonds: 12 |
| Polar Surface Area: 208.02 | Molecular Species: BASE | HBA: 5 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.60 | CX Basic pKa: 12.19 | CX LogP: -0.91 | CX LogD: -5.84 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.12 | Np Likeness Score: -0.22 |
References
| 1. Van Zeebroeck G, Bonini BM, Versele M, Thevelein JM.. (2009) Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor., 5 (1): [PMID:19060912] [10.1038/nchembio.132] |
Source
Source(1):