| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360765
Max Phase: Preclinical
Molecular Formula: C95H155N31O24S
Molecular Weight: 2147.55
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Standard InChI: InChI=1S/C95H155N31O24S/c1-13-49(7)75(90(147)118-58(24-17-18-31-96)82(139)120-64(37-48(5)6)80(137)109-45-73(132)113-63(36-47(3)4)79(136)108-44-72(99)131)124-85(142)62(30-35-151-12)116-81(138)59(25-19-32-105-94(100)101)114-87(144)65(38-54-42-107-57-23-16-15-22-56(54)57)121-91(148)76(50(8)14-2)123-83(140)60(26-20-33-106-95(102)103)115-88(145)67(40-71(98)130)119-78(135)51(9)111-86(143)66(39-55-43-104-46-110-55)122-92(149)77(52(10)127)125-84(141)61(28-29-70(97)129)117-89(146)69-27-21-34-126(69)93(150)68(41-74(133)134)112-53(11)128/h15-16,22-23,42-43,46-52,58-69,75-77,107,127H,13-14,17-21,24-41,44-45,96H2,1-12H3,(H2,97,129)(H2,98,130)(H2,99,131)(H,104,110)(H,108,136)(H,109,137)(H,111,143)(H,112,128)(H,113,132)(H,114,144)(H,115,145)(H,116,138)(H,117,146)(H,118,147)(H,119,135)(H,120,139)(H,121,148)(H,122,149)(H,123,140)(H,124,142)(H,125,141)(H,133,134)(H4,100,101,105)(H4,102,103,106)/t49-,50-,51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1
Standard InChI Key: RXLQOCSCBJSZMO-YXPAHUSVSA-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: 2147.55 | Molecular Weight (Monoisotopic): 2146.1582 | 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):