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ID: ALA5190895
Max Phase: Preclinical
Molecular Formula: C22H23NO4Se
Molecular Weight: 444.39
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)c(OC)c([Se]C)c3)c[nH]c2c1
Standard InChI: InChI=1S/C22H23NO4Se/c1-13(8-15-12-23-18-11-16(25-2)6-7-17(15)18)21(24)14-9-19(26-3)22(27-4)20(10-14)28-5/h6-12,23H,1-5H3/b13-8+
Standard InChI Key: BDJOKZTWBXWRIA-MDWZMJQESA-N
Associated Targets(Human)
HUVEC (11049 Activities)
MCF7 (126967 Activities)
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A2780 (11979 Activities)
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MHCC97H (55 Activities)
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A549 (127892 Activities)
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HeLa (62764 Activities)
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HCT-8 (3484 Activities)
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TUBB4B Tclin Tubulin (5180 Activities)
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L02 (4864 Activities)
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MCF-10A (2462 Activities)
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NCI/ADR-RES (33767 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: 444.39 | Molecular Weight (Monoisotopic): 445.0792 | 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. Yan J, Xu Y, Jin X, Zhang Q, Ouyang F, Han L, Zhan M, Li X, Liang B, Huang X.. (2022) Structure modification and biological evaluation of indole-chalcone derivatives as anti-tumor agents through dual targeting tubulin and TrxR., 227 [PMID:34649064] [10.1016/j.ejmech.2021.113897] |
Source
Source(1):