ID: ALA500537
Chembl Id: CHEMBL500537
PubChem CID: 44566255
Max Phase: Preclinical
Molecular Formula: C83H143N18O16+
Molecular Weight: 1649.17
Molecule Type: Small molecule
Associated Items:
Synonyms: Efrapeptin G | efrapeptin G|CHEMBL500537|CHEBI:222651
Canonical SMILES: CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C[N+]1=C2CCCN2CCC1
Standard InChI: InChI=1S/C83H142N18O16/c1-23-82(21,73(114)87-55(45-50(3)4)49-98-41-32-40-97-39-31-36-63(97)98)93-66(107)57(47-52(7)8)88-64(105)53(9)86-70(111)77(11,12)91-68(109)59-34-26-29-43-100(59)76(117)81(19,20)95-72(113)79(15,16)90-62(104)48-85-61(103)37-38-84-65(106)56(46-51(5)6)89-71(112)78(13,14)96-74(115)83(22,24-2)94-69(110)60-35-27-30-44-101(60)75(116)80(17,18)92-67(108)58-33-25-28-42-99(58)54(10)102/h50-53,55-60H,23-49H2,1-22H3,(H12-,84,85,86,87,88,89,90,91,92,93,94,95,96,103,104,105,106,107,108,109,110,111,112,113,114,115)/p+1/t53-,55-,56-,57-,58-,59-,60-,82-,83-/m0/s1
Standard InChI Key: MYYCGBYRWZBSPN-CUYPNCLMSA-O
| 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 |
|---|
| 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 |
|---|
| 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: 1649.17 | Molecular Weight (Monoisotopic): 1648.0924 | 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. Boot CM, Tenney K, Valeriote FA, Crews P.. (2006) Highly N-methylated linear peptides produced by an atypical sponge-derived Acremonium sp., 69 (1): [PMID:16441074] [10.1021/np0503653] |
| 2. Lee JW, Collins JE, Wendt KL, Chakrabarti D, Cichewicz RH.. (2021) Leveraging Peptaibol Biosynthetic Promiscuity for Next-Generation Antiplasmodial Therapeutics., 84 (2.0): [PMID:33565879] [10.1021/acs.jnatprod.0c01370] |
| 3. Patel BA, D'Amico TL, Blagg BSJ.. (2020) Natural products and other inhibitors of F1FO ATP synthase., 207 [PMID:32942072] [10.1016/j.ejmech.2020.112779] |
Source(1):
