ID: ALA1916370
PubChem CID: 54756904
Max Phase: Preclinical
Molecular Formula: C47H89N3O16
Molecular Weight: 952.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
Standard InChI: InChI=1S/C47H89N3O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-41(55)49-24-27-61-29-31-63-33-35-64-34-32-62-30-28-60-26-22-42(56)48-23-19-17-20-25-65-47(46(58)59)36-39(53)43(50-38(2)52)45(66-47)44(57)40(54)37-51/h39-40,43-45,51,53-54,57H,3-37H2,1-2H3,(H,48,56)(H,49,55)(H,50,52)(H,58,59)/t39-,40+,43+,44+,45+,47+/m0/s1
Standard InChI Key: XCUJCMWSTGCXOG-XZEOLCFBSA-N
Molfile:
RDKit 2D
67 67 0 0 0 0 0 0 0 0999 V2000
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M END| 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: 952.23 | Molecular Weight (Monoisotopic): 951.6243 | AlogP: 3.29 | #Rotatable Bonds: 46 |
| Polar Surface Area: 270.13 | Molecular Species: ACID | HBA: 15 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.26 | CX Basic pKa: ┄ | CX LogP: 3.39 | CX LogD: -0.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 66 | QED Weighted: 0.04 | Np Likeness Score: 0.21 |
| 1. Aplander K, Marttila M, Manner S, Arnberg N, Sterner O, Ellervik U.. (2011) Molecular wipes: application to epidemic keratoconjuctivitis., 54 (19): [PMID:21838327] [10.1021/jm200545m] |
Source(1):