Fertilin-beta peptide analogue
ID: ALA437913
PubChem CID: 16138626
Max Phase: Preclinical
Molecular Formula: C82H135N15O25S
Molecular Weight: 1763.13
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCC)C(=O)NCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
Standard InChI: InChI=1S/C82H135N15O25S/c1-7-9-11-13-15-17-19-21-23-25-27-30-63(101)86-47-60(88-65(103)31-28-26-24-22-20-18-16-14-12-10-8-2)74(114)85-43-29-32-64(102)87-50(5)73(113)89-54(37-40-62(83)100)76(116)93-58(45-68(108)109)78(118)90-55(38-41-66(104)105)77(117)95-61(48-123)80(120)94-59(46-69(110)111)79(119)96-70(49(3)4)81(121)97-71(51(6)98)82(122)91-56(39-42-67(106)107)75(115)92-57(72(84)112)44-52-33-35-53(99)36-34-52/h33-36,49-51,54-61,70-71,98-99,123H,7-32,37-48H2,1-6H3,(H2,83,100)(H2,84,112)(H,85,114)(H,86,101)(H,87,102)(H,88,103)(H,89,113)(H,90,118)(H,91,122)(H,92,115)(H,93,116)(H,94,120)(H,95,117)(H,96,119)(H,97,121)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t50-,51+,54-,55-,56-,57-,58-,59-,60?,61-,70-,71-/m0/s1
Standard InChI Key: HGFGVSSNJAGVSB-LCNOQGBISA-N
Molfile:
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M ENDAlternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 1763.13 | Molecular Weight (Monoisotopic): 1761.9474 | 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: ┄ |
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):