ID: ALA316580
Chembl Id: CHEMBL316580
PubChem CID: 14999609
Max Phase: Preclinical
Molecular Formula: C25H38N8O6
Molecular Weight: 546.63
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Standard InChI: InChI=1S/C25H38N8O6/c1-15(35)30-19(14-34)24(39)33-12-6-10-20(33)23(38)32-18(13-16-7-3-2-4-8-16)22(37)31-17(21(26)36)9-5-11-29-25(27)28/h2-4,7-8,17-20,34H,5-6,9-14H2,1H3,(H2,26,36)(H,30,35)(H,31,37)(H,32,38)(H4,27,28,29)/t17-,18-,19-,20-/m0/s1
Standard InChI Key: AXGKGVPTHDXLPD-MUGJNUQGSA-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: 546.63 | Molecular Weight (Monoisotopic): 546.2914 | AlogP: -2.77 | #Rotatable Bonds: 14 |
| Polar Surface Area: 235.33 | Molecular Species: BASE | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 12.69 | CX LogP: -3.58 | CX LogD: -5.64 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.07 | Np Likeness Score: 0.13 |
| 1. Deshpande MS, Burton J.. (1992) Mapping the binding site of tissue kallikrein: preparation and testing of all possible substrate analog inhibitors homologous with the sequence of kininogen between Ser386 and Gln392., 35 (17): [PMID:1507198] [10.1021/jm00095a002] |
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