ID: ALA3251679
Chembl Id: CHEMBL3251679
PubChem CID: 90655736
Max Phase: Preclinical
Molecular Formula: C16H24N2O4
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCCCCC(=O)O
Standard InChI: InChI=1S/C16H24N2O4/c17-13(11-12-7-3-1-4-8-12)15(21)16(22)18-10-6-2-5-9-14(19)20/h1,3-4,7-8,13,15,21H,2,5-6,9-11,17H2,(H,18,22)(H,19,20)/t13-,15+/m1/s1
Standard InChI Key: YGHPIBRDERBCTQ-HIFRSBDPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 308.38 | Molecular Weight (Monoisotopic): 308.1736 | AlogP: 0.68 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.91 | CX Basic pKa: 8.35 | CX LogP: -1.51 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
| 1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T.. (1977) Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B., 20 (4): [PMID:850237] [10.1021/jm00214a010] |
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