ID: ALA5188974
PubChem CID: 157622000
Max Phase: Preclinical
Molecular Formula: C44H76N4O12
Molecular Weight: 853.11
Associated Items:
Canonical SMILES: CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
Standard InChI: InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
Standard InChI Key: CMEGQABRBDDBTQ-WRRUDTOOSA-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 |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 853.11 | Molecular Weight (Monoisotopic): 852.5460 | AlogP: 5.36 | #Rotatable Bonds: 16 |
| Polar Surface Area: 186.44 | Molecular Species: NEUTRAL | HBA: 12 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 60 | QED Weighted: 0.11 | Np Likeness Score: 0.43 |
| 1. Smith AN, Thorpe MP, Blackwell DJ, Batiste SM, Hopkins CR, Schley ND, Knollmann BC, Johnston JN.. (2022) Structure-Activity Relationships for the N-Me- Versus N-H-Amide Modification to Macrocyclic ent-Verticilide Antiarrhythmics., 13 (11.0): [PMID:36385927] [10.1021/acsmedchemlett.2c00377] |
| 2. Smith AN, Blackwell DJ, Knollmann BC, Johnston JN.. (2021) Ring Size as an Independent Variable in Cyclooligomeric Depsipeptide Antiarrhythmic Activity., 12 (12.0): [PMID:34917258] [10.1021/acsmedchemlett.1c00508] |
Source(1):