| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nodularin R
ID: ALA5276260
Chembl Id: CHEMBL5276260
Max Phase: Preclinical
Molecular Formula: C41H60N8O12
Molecular Weight: 856.98
Associated Items:
Names and Identifiers
Canonical SMILES: C/C=C1/C(=O)N[C@H](OC(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@H](OC(=O)O)CCC(=O)N1C
Standard InChI: InChI=1S/C41H60N8O12/c1-8-30-37(54)48-38(61-41(57)58)26(5)35(52)46-29(15-12-20-44-39(42)43)36(53)45-28(25(4)34(51)47-32(60-40(55)56)18-19-33(50)49(30)6)17-16-23(2)21-24(3)31(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-29,31-32,38H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,30-8-/t24-,25-,26+,28-,29-,31-,32+,38+/m0/s1
Standard InChI Key: ANNIBGOIPJKPQC-MLHFWINUSA-N
Alternative Forms
Associated Targets(Human)
PPP5C Tbio Serine/threonine-protein phosphatase 5 (22 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 856.98 | Molecular Weight (Monoisotopic): 856.4331 | AlogP: 2.32 | #Rotatable Bonds: 13 |
| Polar Surface Area: 300.90 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.01 | CX Basic pKa: 11.82 | CX LogP: 0.33 | CX LogD: -0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 61 | QED Weighted: 0.03 | Np Likeness Score: 0.99 |
References
| 1. Zhang Q, Fan Z, Zhang L, You Q, Wang L.. (2021) Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer., 64 (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631] |
Source
Source(1):