| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335453
Max Phase: Preclinical
Molecular Formula: C90H147N23O21S3
Molecular Weight: 1983.51
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCCCC[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/C90H147N23O21S3/c1-9-10-12-27-61-86(131)110-41-20-30-67(110)83(128)97-53(6)74(119)108-65(49-114)81(126)107-64(48-55-24-13-11-14-25-55)80(125)109-66(82(127)105-62(28-16-18-39-92)87(132)113-44-23-33-70(113)88(133)111-42-21-31-68(111)84(129)99-56(73(93)118)34-35-71(116)117)50-137-136-46-37-60(102-77(122)59(36-45-135-8)103-85(130)69-32-22-43-112(69)89(134)72(52(4)5)98-54(7)115)78(123)106-63(47-51(2)3)79(124)101-58(29-19-40-96-90(94)95)75(120)100-57(76(121)104-61)26-15-17-38-91/h11,13-14,24-25,51-53,56-70,72,114H,9-10,12,15-23,26-50,91-92H2,1-8H3,(H2,93,118)(H,97,128)(H,98,115)(H,99,129)(H,100,120)(H,101,124)(H,102,122)(H,103,130)(H,104,121)(H,105,127)(H,106,123)(H,107,126)(H,108,119)(H,109,125)(H,116,117)(H4,94,95,96)/t53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1
Standard InChI Key: FMFQQQHCFDLITQ-GOLAZCNBSA-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: 1983.51 | Molecular Weight (Monoisotopic): 1982.0304 | 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):