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ID: ALA5275646
Max Phase: Preclinical
Molecular Formula: C25H33FN2O2
Molecular Weight: 412.55
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@]1(C)CC=C(CF)c2nnc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C
Standard InChI: InChI=1S/C25H33FN2O2/c1-17(2)8-7-11-25(6)12-9-20(16-26)24-21(15-19(5)27-28-24)22(25)10-13-30-23(29)14-18(3)4/h8-10,13-15,22H,7,11-12,16H2,1-6H3/b13-10+/t22-,25-/m0/s1
Standard InChI Key: VTTVKGYWRQYNSS-PMLCUOLPSA-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: 412.55 | Molecular Weight (Monoisotopic): 412.2526 | AlogP: 6.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.82 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: 1.74 |
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):