ID: ALA1823867
PubChem CID: 53493059
Max Phase: Preclinical
Molecular Formula: C59H77N9O9S2
Molecular Weight: 1120.45
Molecule Type: Small molecule
Associated Items:
Synonyms: Grassypeptolides G | Grassypeptolide G|CHEMBL1823867|CHEBI:69194|Grassypeptolides G|DTXSID201334743|BDBM50352479|Q27137533
Canonical SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@@H](CS2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)[C@@H](C)C(=O)O[C@@H](Cc2ccccc2)C(=O)N1C
Standard InChI: InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1
Standard InChI Key: ULECEIQKIPOQCI-PEUUUMOWSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1120.45 | Molecular Weight (Monoisotopic): 1119.5286 | 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. Popplewell WL, Ratnayake R, Wilson JA, Beutler JA, Colburn NH, Henrich CJ, McMahon JB, McKee TC.. (2011) Grassypeptolides F and G, cyanobacterial peptides from Lyngbya majuscula., 74 (8): [PMID:21806011] [10.1021/np2005083] |
Source(1):