ID: ALA285376
Max Phase: Preclinical
Molecular Formula: C42H82NO8P
Molecular Weight: 760.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Standard InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-
Standard InChI Key: WTJKGGKOPKCXLL-MRCUWXFGSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 760.09 | Molecular Weight (Monoisotopic): 759.5778 | AlogP: 11.17 | #Rotatable Bonds: 39 |
| Polar Surface Area: 111.19 | Molecular Species: ACID | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.86 | CX Basic pKa: | CX LogP: 8.64 | CX LogD: 10.66 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.02 | Np Likeness Score: 0.64 |
References
| 1. Konkar S, Gupta S, Sampson NS.. (2004) Fertilin beta peptidic liposomes inhibit fertilization by steric blockage., 14 (6): [PMID:15006366] [10.1016/j.bmcl.2003.09.097] |
Source
Source(1):