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ID: ALA4097239
Max Phase: Preclinical
Molecular Formula: C26H23N3O4
Molecular Weight: 441.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1
Standard InChI: InChI=1S/C26H23N3O4/c1-31-21-14-23(32-2)25(24(15-21)33-3)22(30)12-11-19-17-29(20-9-5-4-6-10-20)28-26(19)18-8-7-13-27-16-18/h4-17H,1-3H3/b12-11+
Standard InChI Key: RAPCUWSSTHVHJC-VAWYXSNFSA-N
Associated Targets(Human)
Huh-7 (12904 Activities)
MCF7 (126967 Activities)
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HCT-116 (91556 Activities)
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HepG2 (196354 Activities)
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Mahlavu (271 Activities)
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SNU-475 (119 Activities)
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MCF-12A (112 Activities)
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MRC5 (9203 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: 441.49 | Molecular Weight (Monoisotopic): 441.1689 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.15 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.93 |
References
| 1. Hawash MM, Kahraman DC, Eren F, Cetin Atalay R, Baytas SN.. (2017) Synthesis and biological evaluation of novel pyrazolic chalcone derivatives as novel hepatocellular carcinoma therapeutics., 129 [PMID:28219046] [10.1016/j.ejmech.2017.02.002] |
Source
Source(1):