ID: ALA1082285
PubChem CID: 46889994
Max Phase: Preclinical
Molecular Formula: C48H92N20O14
Molecular Weight: 1173.39
Molecule Type: Protein
Associated Items:
Canonical SMILES: CNCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O
Standard InChI: InChI=1S/C48H92N20O14/c1-24(50)38(74)61-30(15-12-22-59-48(55)56)42(78)67-36(27(4)71)46(82)68(6)33(16-8-10-20-57-5)44(80)64-31(17-18-34(51)72)43(79)66-35(26(3)70)45(81)60-25(2)39(75)62-29(14-11-21-58-47(53)54)40(76)63-28(13-7-9-19-49)41(77)65-32(23-69)37(52)73/h24-33,35-36,57,69-71H,7-23,49-50H2,1-6H3,(H2,51,72)(H2,52,73)(H,60,81)(H,61,74)(H,62,75)(H,63,76)(H,64,80)(H,65,77)(H,66,79)(H,67,78)(H4,53,54,58)(H4,55,56,59)/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
Standard InChI Key: YJQPFWYFQWTFRD-GTTQRSHYSA-N
Molfile:
RDKit 2D
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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: Protein | 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: 1173.39 | Molecular Weight (Monoisotopic): 1172.7102 | 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: ┄ |
| 1. Karatas H, Townsend EC, Bernard D, Dou Y, Wang S.. (2010) Analysis of the binding of mixed lineage leukemia 1 (MLL1) and histone 3 peptides to WD repeat domain 5 (WDR5) for the design of inhibitors of the MLL1-WDR5 interaction., 53 (14): [PMID:20575550] [10.1021/jm100139b] |
| 2. Karatas, Hacer H, Townsend, Elizabeth C EC, Bernard, Denzil D, Dou, Yali Y and Wang, Shaomeng S. 2010-07-22 Analysis of the binding of mixed lineage leukemia 1 (MLL1) and histone 3 peptides to WD repeat domain 5 (WDR5) for the design of inhibitors of the MLL1-WDR5 interaction. [PMID:20575550] |
| 3. Bolshan, Yuri Y and 16 more authors. 2013-03-14 Synthesis, Optimization, and Evaluation of Novel Small Molecules as Antagonists of WDR5-MLL Interaction. [PMID:24900672] |
| 4. Getlik, Matthäus M and 17 more authors. 2016-03-24 Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1). [PMID:26958703] |
| 5. Li, Dong-Dong DD and 9 more authors. 2016-08-08 Structure-based design and synthesis of small molecular inhibitors disturbing the interaction of MLL1-WDR5. [PMID:27116709] |
| 6. Li, Dong-Dong DD and 8 more authors. 2016-11-29 High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity. [PMID:27598236] |
| 7. Li, Dong-Dong DD and 5 more authors. 2016-11-15 Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. [PMID:27720555] |
| 8. Wang, Feng F and 17 more authors. 2018-07-12 Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design. [PMID:29889518] |
| 9. Ye, Xiaoqing X and 11 more authors. 2019-02-15 The identification of novel small-molecule inhibitors targeting WDR5-MLL1 interaction through fluorescence polarization based high-throughput screening. [PMID:30626558] |
| 10. Tian, Jianhua and 24 more authors. 2020-01-23 Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core. [PMID:31858797] |
| 11. Chacón Simon, Selena and 14 more authors. 2020-04-23 Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design. [PMID:32223236] |
Source(1):