| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360763
Max Phase: Preclinical
Molecular Formula: C97H155N29O24S
Molecular Weight: 2143.55
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](Cc1ccccc1)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](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/C97H155N29O24S/c1-13-52(7)77(92(147)117-61(25-18-19-34-98)84(139)119-66(40-51(5)6)82(137)109-48-75(132)113-65(39-50(3)4)81(136)108-47-74(100)131)124-86(141)64(33-38-151-12)116-83(138)62(26-20-35-106-96(101)102)114-88(143)67(42-58-29-31-60(129)32-30-58)121-93(148)78(53(8)14-2)123-85(140)63(27-21-36-107-97(103)104)115-89(144)70(44-73(99)130)118-80(135)54(9)111-87(142)69(43-59-46-105-49-110-59)122-94(149)79(55(10)127)125-90(145)68(41-57-23-16-15-17-24-57)120-91(146)72-28-22-37-126(72)95(150)71(45-76(133)134)112-56(11)128/h15-17,23-24,29-32,46,49-55,61-72,77-79,127,129H,13-14,18-22,25-28,33-45,47-48,98H2,1-12H3,(H2,99,130)(H2,100,131)(H,105,110)(H,108,136)(H,109,137)(H,111,142)(H,112,128)(H,113,132)(H,114,143)(H,115,144)(H,116,138)(H,117,147)(H,118,135)(H,119,139)(H,120,146)(H,121,148)(H,122,149)(H,123,140)(H,124,141)(H,125,145)(H,133,134)(H4,101,102,106)(H4,103,104,107)/t52-,53-,54-,55+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-/m0/s1
Standard InChI Key: ZCYHEBNWYNWDGK-AKWPICIASA-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: 2143.55 | Molecular Weight (Monoisotopic): 2142.1520 | 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):