| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360766
Max Phase: Preclinical
Molecular Formula: C94H156N30O25
Molecular Weight: 2106.47
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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)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/C94H156N30O25/c1-14-49(9)74(89(146)115-57(21-16-17-31-95)80(137)117-62(36-47(5)6)79(136)107-44-72(131)111-61(35-46(3)4)78(135)106-43-71(98)130)122-87(144)63(37-48(7)8)118-81(138)58(22-18-32-104-93(99)100)112-85(142)64(38-54-25-27-56(127)28-26-54)119-90(147)75(50(10)15-2)121-82(139)59(23-19-33-105-94(101)102)113-86(143)66(40-70(97)129)116-77(134)51(11)109-84(141)65(39-55-42-103-45-108-55)120-91(148)76(52(12)125)123-83(140)60(29-30-69(96)128)114-88(145)68-24-20-34-124(68)92(149)67(41-73(132)133)110-53(13)126/h25-28,42,45-52,57-68,74-76,125,127H,14-24,29-41,43-44,95H2,1-13H3,(H2,96,128)(H2,97,129)(H2,98,130)(H,103,108)(H,106,135)(H,107,136)(H,109,141)(H,110,126)(H,111,131)(H,112,142)(H,113,143)(H,114,145)(H,115,146)(H,116,134)(H,117,137)(H,118,138)(H,119,147)(H,120,148)(H,121,139)(H,122,144)(H,123,140)(H,132,133)(H4,99,100,104)(H4,101,102,105)/t49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1
Standard InChI Key: IBBRSBCMJMUFGU-PVQDVICYSA-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: 2106.47 | Molecular Weight (Monoisotopic): 2105.1858 | 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):