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ID: ALA2430957
Max Phase: Preclinical
Molecular Formula: C26H18ClN3O4
Molecular Weight: 471.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4cc([N+](=O)[O-])ccc4Cl)cc3)ncnc12
Standard InChI: InChI=1S/C26H18ClN3O4/c1-17-3-2-4-23-25(17)28-16-29-26(23)34-22-12-6-18(7-13-22)5-10-21(31)11-8-19-15-20(30(32)33)9-14-24(19)27/h2-16H,1H3/b10-5+,11-8+
Standard InChI Key: VKBJMRKVALSUNI-TVNUJMIRSA-N
Associated Targets(Human)
Bcap37 715 Activities
PC-3 62116 Activities
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MGC-803 6426 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 471.90 | Molecular Weight (Monoisotopic): 471.0986 | AlogP: 6.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 7.43 | CX LogD: 7.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -1.09 |
References
| 1. Luo H, Yang S, Zhao Q, Xiang H. (2013) Synthesis and antitumor properties of novel curcumin analogs, [10.1007/s00044-013-0854-3] |
Source
Source(1):