| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4780117
Max Phase: Preclinical
Molecular Formula: C79H128N24O18S2
Molecular Weight: 1766.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)CC
Standard InChI: InChI=1S/C79H128N24O18S2/c1-9-43(5)62(103-76(121)63(44(6)10-2)102-69(114)50(91-45(7)104)23-17-34-89-78(83)84)75(120)100-57(39-47-25-27-48(105)28-26-47)72(117)99-58(40-61(107)108)73(118)94-52(24-18-35-90-79(85)86)65(110)95-53-29-30-60(106)87-32-15-14-21-51(66(111)101-59(41-122)74(119)92-49(64(80)109)22-16-33-88-77(81)82)93-68(113)54(31-36-123-8)96-70(115)55(37-42(3)4)97-71(116)56(98-67(53)112)38-46-19-12-11-13-20-46/h11-13,19-20,25-28,42-44,49-59,62-63,105,122H,9-10,14-18,21-24,29-41H2,1-8H3,(H2,80,109)(H,87,106)(H,91,104)(H,92,119)(H,93,113)(H,94,118)(H,95,110)(H,96,115)(H,97,116)(H,98,112)(H,99,117)(H,100,120)(H,101,111)(H,102,114)(H,103,121)(H,107,108)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
Standard InChI Key: CURJMMDVBCSAEU-AFUKFTIKSA-N
Associated Targets(Human)
Eukaryotic translation initation factor 600 Activities
Eukaryotic translation initiation factor 4E/Eukaryotic translation initiation factor 4E-binding protein 1 15 Activities
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EIF4E/EIF4G1 7 Activities
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MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF7 126967 Activities
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T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 1766.18 | Molecular Weight (Monoisotopic): 1764.9280 | 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. Gallagher EE,Menon A,Chmiel AF,Deprey K,Kritzer JA,Garner AL. (2020) A cell-penetrant lactam-stapled peptide for targeting eIF4E protein-protein interactions., 205 [PMID:32739551] [10.1016/j.ejmech.2020.112655] |
Source
Source(1):