ID: ALA3251704
Chembl Id: CHEMBL3251704
Cas Number: 62023-80-7
PubChem CID: 71390581
Max Phase: Preclinical
Molecular Formula: C17H26N2O4
Molecular Weight: 322.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CC(N)C(O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
Standard InChI: InChI=1S/C17H26N2O4/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-12-6-4-11(3)5-7-12/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13?,14-,15?/m0/s1
Standard InChI Key: KECAWAXFNFZHBY-SLTAFYQDSA-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: 322.40 | Molecular Weight (Monoisotopic): 322.1893 | AlogP: 0.84 | #Rotatable Bonds: 8 |
| 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: 3.75 | CX Basic pKa: 8.37 | CX LogP: -0.59 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 0.24 |
| 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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