ID: ALA1916372
PubChem CID: 54757004
Max Phase: Preclinical
Molecular Formula: C50H87N3O14
Molecular Weight: 954.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCC(=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/C50H87N3O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-44(58)52-31-34-64-36-38-65-37-35-63-33-29-45(59)51-30-26-24-27-32-66-50(49(61)62)39-42(56)46(53-41(2)55)48(67-50)47(60)43(57)40-54/h42-43,46-48,54,56-57,60H,3-13,18-40H2,1-2H3,(H,51,59)(H,52,58)(H,53,55)(H,61,62)/t42-,43+,46+,47+,48+,50+/m0/s1
Standard InChI Key: LJYQRKVRKMAKAX-VRGANJEWSA-N
Molfile:
RDKit 2D
68 68 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: 954.25 | Molecular Weight (Monoisotopic): 953.6188 | AlogP: 4.43 | #Rotatable Bonds: 42 |
| Polar Surface Area: 251.67 | Molecular Species: ACID | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.26 | CX Basic pKa: ┄ | CX LogP: 5.76 | CX LogD: 2.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 67 | QED Weighted: 0.03 | Np Likeness Score: 0.38 |
| 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):