| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335459
Max Phase: Preclinical
Molecular Formula: C93H145N23O21S2
Molecular Weight: 1985.46
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](Cc2ccccc2)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/C93H145N23O21S2/c1-8-9-29-63-89(134)113-43-21-33-70(113)86(131)100-55(6)77(122)111-68(51-117)84(129)109-66(49-57-25-12-10-13-26-57)83(128)112-69(85(130)107-64(31-17-19-41-95)90(135)116-46-24-36-73(116)91(136)114-44-22-34-71(114)87(132)102-59(76(96)121)37-38-74(119)120)52-139-138-47-39-62(105-82(127)67(50-58-27-14-11-15-28-58)110-88(133)72-35-23-45-115(72)92(137)75(54(4)5)101-56(7)118)80(125)108-65(48-53(2)3)81(126)104-61(32-20-42-99-93(97)98)78(123)103-60(79(124)106-63)30-16-18-40-94/h10-15,25-28,53-55,59-73,75,117H,8-9,16-24,29-52,94-95H2,1-7H3,(H2,96,121)(H,100,131)(H,101,118)(H,102,132)(H,103,123)(H,104,126)(H,105,127)(H,106,124)(H,107,130)(H,108,125)(H,109,129)(H,110,133)(H,111,122)(H,112,128)(H,119,120)(H4,97,98,99)/t55-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-/m0/s1
Standard InChI Key: JJKYNQHCVCQSIQ-VVUBXTJZSA-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: 1985.46 | Molecular Weight (Monoisotopic): 1984.0427 | 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):