| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335456
Max Phase: Preclinical
Molecular Formula: C91H149N23O21S3
Molecular Weight: 1997.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H]1CCSSC[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]2CCCN2C(=O)[C@H](CCCC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
Standard InChI: InChI=1S/C91H149N23O21S3/c1-51(2)23-17-28-63-87(132)111-41-19-30-68(111)84(129)98-54(7)75(120)109-66(49-115)82(127)108-65(48-56-24-11-10-12-25-56)81(126)110-67(83(128)106-62(27-14-16-39-93)88(133)114-44-22-33-71(114)89(134)112-42-20-31-69(112)85(130)100-57(74(94)119)34-35-72(117)118)50-138-137-46-37-61(103-78(123)60(36-45-136-9)104-86(131)70-32-21-43-113(70)90(135)73(53(5)6)99-55(8)116)79(124)107-64(47-52(3)4)80(125)102-59(29-18-40-97-91(95)96)76(121)101-58(77(122)105-63)26-13-15-38-92/h10-12,24-25,51-54,57-71,73,115H,13-23,26-50,92-93H2,1-9H3,(H2,94,119)(H,98,129)(H,99,116)(H,100,130)(H,101,121)(H,102,125)(H,103,123)(H,104,131)(H,105,122)(H,106,128)(H,107,124)(H,108,127)(H,109,120)(H,110,126)(H,117,118)(H4,95,96,97)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-/m0/s1
Standard InChI Key: RRBNTBZUGZSZPY-XZZAGPFISA-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: Small molecule | 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: 1997.53 | Molecular Weight (Monoisotopic): 1996.0461 | 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):