ID: ALA2147471
Chembl Id: CHEMBL2147471
PubChem CID: 71449303
Max Phase: Preclinical
Molecular Formula: C31H42N6O7
Molecular Weight: 610.71
Molecule Type: Small molecule
Associated Items:
Synonyms: spumigin E | SPUMIGIN E|CHEMBL2147471|CHEBI:219882|DTXSID001334947|BDBM50044092|(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
Canonical SMILES: C[C@H]1C[C@@H](C(=O)NC(C=O)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
Standard InChI: InChI=1S/C31H42N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,18-19,22,25-27,39-41H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1
Standard InChI Key: GNEMRCVXTBTWCG-NBJYBXKZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 610.71 | Molecular Weight (Monoisotopic): 610.3115 | AlogP: 0.30 | #Rotatable Bonds: 15 |
| Polar Surface Area: 218.17 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 11.84 | CX LogP: -0.15 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.06 | Np Likeness Score: 0.85 |
| 1. Anas AR, Kisugi T, Umezawa T, Matsuda F, Campitelli MR, Quinn RJ, Okino T.. (2012) Thrombin inhibitors from the freshwater cyanobacterium Anabaena compacta., 75 (9): [PMID:22950366] [10.1021/np300282a] |
| 2. Liu L, Jokela J, Wahlsten M, Nowruzi B, Permi P, Zhang YZ, Xhaard H, Fewer DP, Sivonen K.. (2014) Nostosins, Trypsin Inhibitors Isolated from the Terrestrial Cyanobacterium Nostoc sp. Strain FSN., 77 (8): [PMID:25069058] [10.1021/np500106w] |
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