ID: ALA321718
Chembl Id: CHEMBL321718
PubChem CID: 14999610
Max Phase: Preclinical
Molecular Formula: C28H43N9O8
Molecular Weight: 633.71
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(=O)N[C@@H](CO)C(N)=O
Standard InChI: InChI=1S/C28H43N9O8/c1-16(40)33-21(15-39)27(45)37-12-6-10-22(37)26(44)35-19(13-17-7-3-2-4-8-17)25(43)34-18(9-5-11-32-28(30)31)24(42)36-20(14-38)23(29)41/h2-4,7-8,18-22,38-39H,5-6,9-15H2,1H3,(H2,29,41)(H,33,40)(H,34,43)(H,35,44)(H,36,42)(H4,30,31,32)/t18-,19-,20-,21-,22-/m0/s1
Standard InChI Key: MZNNHWHLAUCULO-YFNVTMOMSA-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: 633.71 | Molecular Weight (Monoisotopic): 633.3235 | AlogP: -4.30 | #Rotatable Bonds: 17 |
| Polar Surface Area: 284.66 | Molecular Species: BASE | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 10.77 | CX LogP: -5.12 | CX LogD: -7.21 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.05 | Np Likeness Score: 0.11 |
| 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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