| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335462
Max Phase: Preclinical
Molecular Formula: C93H144ClN23O21S2
Molecular Weight: 2019.90
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)C)CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C93H144ClN23O21S2/c1-8-9-24-63-89(135)114-42-18-28-70(114)86(132)101-54(6)77(123)112-68(50-118)84(130)110-66(48-56-22-11-10-12-23-56)83(129)113-69(85(131)108-64(26-14-16-40-96)90(136)117-45-21-31-73(117)91(137)115-43-19-29-71(115)87(133)103-59(76(97)122)36-37-74(120)121)51-140-139-46-38-62(80(126)109-65(47-52(2)3)81(127)105-61(27-17-41-100-93(98)99)78(124)104-60(79(125)107-63)25-13-15-39-95)106-82(128)67(49-57-32-34-58(94)35-33-57)111-88(134)72-30-20-44-116(72)92(138)75(53(4)5)102-55(7)119/h10-12,22-23,32-35,52-54,59-73,75,118H,8-9,13-21,24-31,36-51,95-96H2,1-7H3,(H2,97,122)(H,101,132)(H,102,119)(H,103,133)(H,104,124)(H,105,127)(H,106,128)(H,107,125)(H,108,131)(H,109,126)(H,110,130)(H,111,134)(H,112,123)(H,113,129)(H,120,121)(H4,98,99,100)/t54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-/m0/s1
Standard InChI Key: VMZAMOYHCUWUAW-GUOWWYSESA-N
Associated Targets(Human)
YAP1 Tchem Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 (57 Activities)
Molecule Features
| 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 |
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: 2019.90 | Molecular Weight (Monoisotopic): 2018.0037 | 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. Zhang Z, Lin Z, Zhou Z, Shen HC, Yan SF, Mayweg AV, Xu Z, Qin N, Wong JC, Zhang Z, Rong Y, Fry DC, Hu T.. (2014) Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction., 5 (9): [PMID:25221655] [10.1021/ml500160m] |
Source
Source(1):