ID: ALA281437
Chembl Id: CHEMBL281437
PubChem CID: 5487163
Max Phase: Preclinical
Molecular Formula: C16H24N4O4
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(N)=NCCC[C@H](N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/t11-,13+/m1/s1
Standard InChI Key: RRJCLYMGCZJLBQ-YPMHNXCESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 336.39 | Molecular Weight (Monoisotopic): 336.1798 | AlogP: -0.02 | #Rotatable Bonds: 10 |
| Polar Surface Area: 165.02 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.32 | CX Basic pKa: 11.59 | CX LogP: -1.36 | CX LogD: -1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.23 | Np Likeness Score: 1.16 |
| 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] |
Source(1):
