ID: ALA2114365
Chembl Id: CHEMBL2114365
PubChem CID: 14542151
Max Phase: Preclinical
Molecular Formula: C16H23NO3
Molecular Weight: 277.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13?,14-/m1/s1
Standard InChI Key: SGMZGZICZKFASN-ARLHGKGLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 277.36 | Molecular Weight (Monoisotopic): 277.1678 | AlogP: 2.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.42 | CX Basic pKa: 8.12 | CX LogP: 0.69 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: 0.51 |
| 1. Harbeson SL, Rich DH.. (1989) Inhibition of aminopeptidases by peptides containing ketomethylene and hydroxyethylene amide bond replacements., 32 (6): [PMID:2566685] [10.1021/jm00126a039] |
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