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ID: ALA17212
Max Phase: Preclinical
Molecular Formula: C18H16N2O
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccccn2)CCC/C1=C\c1ccccn1
Standard InChI: InChI=1S/C18H16N2O/c21-18-14(12-16-8-1-3-10-19-16)6-5-7-15(18)13-17-9-2-4-11-20-17/h1-4,8-13H,5-7H2/b14-12+,15-13+
Standard InChI Key: XGSSZHVOEBSAQQ-QUMQEAAQSA-N
Associated Targets(Human)
PC-3 62116 Activities
PANC-1 6144 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
SVR 53 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: 276.34 | Molecular Weight (Monoisotopic): 276.1263 | AlogP: 3.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.73 |
References
| 1. Robinson TP, Ehlers T, Hubbard IV RB, Bai X, Arbiser JL, Goldsmith DJ, Bowen JP.. (2003) Design, synthesis, and biological evaluation of angiogenesis inhibitors: aromatic enone and dienone analogues of curcumin., 13 (1): [PMID:12467629] [10.1016/s0960-894x(02)00832-6] |
| 2. Wei X, Du ZY, Zheng X, Cui XX, Conney AH, Zhang K.. (2012) Synthesis and evaluation of curcumin-related compounds for anticancer activity., 53 [PMID:22551677] [10.1016/j.ejmech.2012.04.005] |
| 3. Tan KL, Ali A, Du Y, Fu H, Jin HX, Chin TM, Khan M, Go ML.. (2014) Synthesis and evaluation of bisbenzylidenedioxotetrahydrothiopranones as activators of endoplasmic reticulum (ER) stress signaling pathways and apoptotic cell death in acute promyelocytic leukemic cells., 57 (14): [PMID:24960549] [10.1021/jm401352a] |
| 4. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):