ID: ALA5281169
Max Phase: Preclinical
Molecular Formula: C50H71N7O14
Molecular Weight: 994.15
Associated Items:
Canonical SMILES: CC[C@@H](C)[C@@H](ONC(=O)[C@H](ONC(=O)[C@@H](Cc1ccccc1)ONC(=O)[C@@H](Cc1ccccc1)ONC(=O)OCc1ccccc1)[C@H](C)CC)C(=O)NO[C@H](CC(C)C)C(=O)NO[C@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C50H71N7O14/c1-9-33(7)42(48(62)55-67-39(27-32(5)6)45(59)52-66-38(44(51)58)26-31(3)4)71-56-49(63)43(34(8)10-2)70-54-47(61)40(28-35-20-14-11-15-21-35)68-53-46(60)41(29-36-22-16-12-17-23-36)69-57-50(64)65-30-37-24-18-13-19-25-37/h11-25,31-34,38-43H,9-10,26-30H2,1-8H3,(H2,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)/t33-,34-,38-,39-,40-,41-,42-,43-/m1/s1
Standard InChI Key: AGECUNGTQVMLRM-MBRFLKKPSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 994.15 | Molecular Weight (Monoisotopic): 993.5059 | AlogP: 4.45 | #Rotatable Bonds: 32 |
| Polar Surface Area: 282.30 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.80 | CX Basic pKa: ┄ | CX LogP: 7.49 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 71 | QED Weighted: 0.04 | Np Likeness Score: 0.05 |
| 1. Amatya E, Blagg BSJ.. (2023) Recent advances toward the development of Hsp90 C-terminal inhibitors., 80 [PMID:36549397] [10.1016/j.bmcl.2022.129111] |
Source(1):