ID: ALA3969709
Chembl Id: CHEMBL3969709
PubChem CID: 12019361
Max Phase: Preclinical
Molecular Formula: C13H20N4O4
Molecular Weight: 296.33
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C13H20N4O4/c1-7(15-12(20)8-4-5-10(18)16-8)13(21)17-6-2-3-9(17)11(14)19/h7-9H,2-6H2,1H3,(H2,14,19)(H,15,20)(H,16,18)/t7-,8-,9-/m0/s1
Standard InChI Key: RBDJKEOQHJJERX-CIUDSAMLSA-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: Protein | 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: 296.33 | Molecular Weight (Monoisotopic): 296.1485 | AlogP: -1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.33 | CX Basic pKa: ┄ | CX LogP: -2.50 | CX LogD: -2.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.77 |
| 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, |
Source(1):
