| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360761
Max Phase: Preclinical
Molecular Formula: C96H147N21O26S
Molecular Weight: 2043.42
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
Standard InChI: InChI=1S/C96H147N21O26S/c1-16-50(8)76(114-86(133)63(35-38-75(125)126)105-81(128)53(11)101-83(130)61(33-36-72(97)122)106-88(135)68(103-56(14)120)44-57-25-21-19-22-26-57)93(140)102-54(12)82(129)104-62(34-37-73(98)123)84(131)109-66(41-48(4)5)87(134)107-64(39-40-144-15)85(132)113-71(47-118)92(139)110-67(42-49(6)7)90(137)115-78(52(10)18-3)95(142)116-77(51(9)17-2)94(141)112-70(46-74(99)124)91(138)117-79(55(13)119)96(143)111-69(45-58-27-23-20-24-28-58)89(136)108-65(80(100)127)43-59-29-31-60(121)32-30-59/h19-32,48-55,61-71,76-79,118-119,121H,16-18,33-47H2,1-15H3,(H2,97,122)(H2,98,123)(H2,99,124)(H2,100,127)(H,101,130)(H,102,140)(H,103,120)(H,104,129)(H,105,128)(H,106,135)(H,107,134)(H,108,136)(H,109,131)(H,110,139)(H,111,143)(H,112,141)(H,113,132)(H,114,133)(H,115,137)(H,116,142)(H,117,138)(H,125,126)/t50-,51-,52-,53-,54-,55+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-,79-/m0/s1
Standard InChI Key: OXCNLHHCTLDRJP-OWCCCJEJSA-N
Associated Targets(non-human)
Heat shock protein HSP 90 63 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: 2043.42 | Molecular Weight (Monoisotopic): 2042.0547 | 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. Gavenonis J, Jonas NE, Kritzer JA.. (2014) Potential C-terminal-domain inhibitors of heat shock protein 90 derived from a C-terminal peptide helix., 22 (15): [PMID:24984936] [10.1016/j.bmc.2014.06.006] |
Source
Source(1):