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ID: ALA5291232
Max Phase: Preclinical
Molecular Formula: C29H38N2O6
Molecular Weight: 510.63
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@]1(C)CC=C(COC(=O)CCC(=O)O)c2nnc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C
Standard InChI: InChI=1S/C29H38N2O6/c1-19(2)8-7-13-29(6)14-11-22(18-37-26(34)10-9-25(32)33)28-23(17-21(5)30-31-28)24(29)12-15-36-27(35)16-20(3)4/h8,11-12,15-17,24H,7,9-10,13-14,18H2,1-6H3,(H,32,33)/b15-12+/t24-,29-/m0/s1
Standard InChI Key: SJPKQLVKWQBWQY-WCJYFFLOSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
A549 (127892 Activities)
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SMMC-7721 (5516 Activities)
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MCF7 (126967 Activities)
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SW480 (6023 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 510.63 | Molecular Weight (Monoisotopic): 510.2730 | AlogP: 5.84 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.68 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 2.75 | CX LogP: 4.46 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: 1.64 |
References
| 1. Li M, She X, Ou Y, Liu J, Yuan Z, Zhao QS.. (2022) Design, synthesis and biological evaluation of a new class of Hsp90 inhibitors vibsanin C derivatives., 244 [PMID:36274275] [10.1016/j.ejmech.2022.114844] |
Source
Source(1):