| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4130196
Max Phase: Preclinical
Molecular Formula: C94H148ClN23O20S2
Molecular Weight: 2019.95
Molecule Type: Unknown
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](Cc2cccc(Cl)c2)NC(C)[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/C94H148ClN23O20S2/c1-9-10-28-65-90(135)116-43-21-33-73(116)88(133)103-56(7)79(124)113-70(51-119)86(131)112-69(49-58-24-12-11-13-25-58)85(130)114-71(87(132)110-66(30-15-17-40-97)91(136)118-45-23-35-75(118)92(137)117-44-22-34-74(117)89(134)105-61(78(98)123)36-37-76(121)122)52-140-139-46-38-64(82(127)111-67(47-53(2)3)83(128)107-63(31-19-41-101-94(99)100)80(125)106-62(81(126)109-65)29-14-16-39-96)108-84(129)68(50-59-26-18-27-60(95)48-59)102-55(6)72-32-20-42-115(72)93(138)77(54(4)5)104-57(8)120/h11-13,18,24-27,48,53-56,61-75,77,102,119H,9-10,14-17,19-23,28-47,49-52,96-97H2,1-8H3,(H2,98,123)(H,103,133)(H,104,120)(H,105,134)(H,106,125)(H,107,128)(H,108,129)(H,109,126)(H,110,132)(H,111,127)(H,112,131)(H,113,124)(H,114,130)(H,121,122)(H4,99,100,101)/t55?,56-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,77-/m0/s1
Standard InChI Key: OGPLMHBEJNWTFU-FZZBWBKVSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-1 34 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 2019.95 | Molecular Weight (Monoisotopic): 2018.0401 | 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. Gibault F, Sturbaut M, Bailly F, Melnyk P, Cotelle P.. (2018) Targeting Transcriptional Enhanced Associate Domains (TEADs)., 61 (12): [PMID:29251924] [10.1021/acs.jmedchem.7b00879] |
Source
Source(1):