ID: ALA1915721
Chembl Id: CHEMBL1915721
PubChem CID: 57390308
Max Phase: Preclinical
Molecular Formula: C56H81Na3O16S3
Molecular Weight: 1109.47
Molecule Type: Small molecule
Associated Items:
Synonyms: Shishicrellastatin B | Shishicrellastatin B|CHEMBL1915721|BDBM50484452
Canonical SMILES: C[C@H]([C@@H]1C[C@H]2C[C@](C)(OC2(C)C)[C@@H](CC[C@@H](C)[C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](C)C2=CC4)O1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@]12CC[C@](O)(OC1)[C@@H](C)[C@@H]2[C@@H](OS(=O)(=O)[O-])C3.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C56H84O16S3.3Na/c1-30(37-14-16-40-35-12-13-39-32(3)49(71-75(64,65)66)46(70-74(61,62)63)28-53(39,9)42(35)19-21-51(37,40)7)11-18-47-54(10)27-34(50(5,6)72-54)25-44(68-47)31(2)38-15-17-41-36-26-45(69-73(58,59)60)48-33(4)56(57)24-23-55(48,29-67-56)43(36)20-22-52(38,41)8;;;/h13,16,30-34,37-38,41,44-49,57H,11-12,14-15,17-29H2,1-10H3,(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/q;3*+1/p-3/t30-,31+,32-,33+,34+,37-,38-,41+,44+,45+,46+,47-,48-,49+,51-,52-,53+,54+,55+,56+;;;/m1.../s1
Standard InChI Key: IMBLPCSWKDGLIY-FQXWDWQFSA-K
| 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: 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: 1109.47 | Molecular Weight (Monoisotopic): 1108.4921 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Murayama S, Imae Y, Takada K, Kikuchi J, Nakao Y, van Soest RW, Okada S, Matsunaga S.. (2011) Shishicrellastatins, inhibitors of cathepsin B, from the marine sponge Crella (Yvesia) spinulata., 19 (22): [PMID:21764589] [10.1016/j.bmc.2011.06.052] |
Source(1):
