ID: ALA322058
Chembl Id: CHEMBL322058
PubChem CID: 14999611
Max Phase: Preclinical
Molecular Formula: C33H52N10O9
Molecular Weight: 732.84
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(=O)N[C@H](C(N)=O)C(C)C
Standard InChI: InChI=1S/C33H52N10O9/c1-18(2)26(27(34)47)42-30(50)23(16-44)41-28(48)21(11-7-13-37-33(35)36)39-29(49)22(15-20-9-5-4-6-10-20)40-31(51)25-12-8-14-43(25)32(52)24(17-45)38-19(3)46/h4-6,9-10,18,21-26,44-45H,7-8,11-17H2,1-3H3,(H2,34,47)(H,38,46)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H4,35,36,37)/t21-,22-,23-,24-,25-,26-/m0/s1
Standard InChI Key: YGIQYWFHBNWFHM-FRSCJGFNSA-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: 732.84 | Molecular Weight (Monoisotopic): 732.3919 | AlogP: -4.16 | #Rotatable Bonds: 20 |
| Polar Surface Area: 313.76 | Molecular Species: BASE | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 10.78 | CX LogP: -4.78 | CX LogD: -6.86 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.03 | Np Likeness Score: 0.10 |
| 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] |
Source(1):
