Fertilin-beta peptide analogue
ID: ALA2372107
PubChem CID: 73351740
Max Phase: Preclinical
Molecular Formula: C58H87N15O25S
Molecular Weight: 1426.48
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)NC[C@H](NC(C)=O)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/C58H87N15O25S/c1-25(2)46(57(97)73-47(27(4)74)58(98)67-34(15-18-43(82)83)51(91)68-35(48(60)88)20-30-9-11-31(77)12-10-30)72-55(95)37(22-45(86)87)70-56(96)39(24-99)71-53(93)33(14-17-42(80)81)66-54(94)36(21-44(84)85)69-52(92)32(13-16-40(59)78)65-49(89)26(3)63-41(79)8-7-19-61-50(90)38(64-29(6)76)23-62-28(5)75/h9-12,25-27,32-39,46-47,74,77,99H,7-8,13-24H2,1-6H3,(H2,59,78)(H2,60,88)(H,61,90)(H,62,75)(H,63,79)(H,64,76)(H,65,89)(H,66,94)(H,67,98)(H,68,91)(H,69,92)(H,70,96)(H,71,93)(H,72,95)(H,73,97)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,46-,47-/m0/s1
Standard InChI Key: VIAODOKKJCOADG-FOUIWZRGSA-N
Molfile:
RDKit 2D
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M ENDAlternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 1426.48 | Molecular Weight (Monoisotopic): 1425.5718 | 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):