| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335452
Max Phase: Preclinical
Molecular Formula: C89H145N23O21S3
Molecular Weight: 1969.48
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](CCSC)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/C89H145N23O21S3/c1-9-10-25-60-85(130)109-40-19-29-66(109)82(127)96-52(6)73(118)107-64(48-113)80(125)106-63(47-54-23-12-11-13-24-54)79(124)108-65(81(126)104-61(27-15-17-38-91)86(131)112-43-22-32-69(112)87(132)110-41-20-30-67(110)83(128)98-55(72(92)117)33-34-70(115)116)49-136-135-45-36-59(101-76(121)58(35-44-134-8)102-84(129)68-31-21-42-111(68)88(133)71(51(4)5)97-53(7)114)77(122)105-62(46-50(2)3)78(123)100-57(28-18-39-95-89(93)94)74(119)99-56(75(120)103-60)26-14-16-37-90/h11-13,23-24,50-52,55-69,71,113H,9-10,14-22,25-49,90-91H2,1-8H3,(H2,92,117)(H,96,127)(H,97,114)(H,98,128)(H,99,119)(H,100,123)(H,101,121)(H,102,129)(H,103,120)(H,104,126)(H,105,122)(H,106,125)(H,107,118)(H,108,124)(H,115,116)(H4,93,94,95)/t52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-/m0/s1
Standard InChI Key: KRSSVRNWESYFMZ-OUJIWQJGSA-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: 1969.48 | Molecular Weight (Monoisotopic): 1968.0148 | 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):