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ID: ALA598038
Max Phase: Preclinical
Molecular Formula: C18H17NO6
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H17NO6/c1-23-16-10-12(11-17(24-2)18(16)25-3)4-9-15(20)13-5-7-14(8-6-13)19(21)22/h4-11H,1-3H3/b9-4+
Standard InChI Key: BYKMGEQBYKFXLS-RUDMXATFSA-N
Associated Targets(Human)
ACHN 49357 Activities
PANC-1 6144 Activities
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Calu-1 518 Activities
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NCI-H460 60772 Activities
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HCT-116 91556 Activities
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THP-1 11052 Activities
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GTPase KRas 1864 Activities
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Transforming protein p21/H-Ras-1 138 Activities
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ASPC1 1310 Activities
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NCI-H441 233 Activities
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NCI-H358 882 Activities
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A549 127892 Activities
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Panc1005 135 Activities
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HPAF-II 132 Activities
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MIA PaCa-2 5949 Activities
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NCI-H1299 3248 Activities
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NCI-H1975 4994 Activities
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NCI-H522 44358 Activities
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BXPC-3 2997 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 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
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Properties
| Molecular Weight: 343.34 | Molecular Weight (Monoisotopic): 343.1056 | AlogP: 3.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.33 | Np Likeness Score: -0.31 |
References
| 1. Bandgar BP, Gawande SS, Bodade RG, Totre JV, Khobragade CN.. (2010) Synthesis and biological evaluation of simple methoxylated chalcones as anticancer, anti-inflammatory and antioxidant agents., 18 (3): [PMID:20064725] [10.1016/j.bmc.2009.11.066] |
| 2. Gupta RA, Kaskhedikar SG. (2013) Synthesis, antitubercular activity, and QSAR analysis of substituted nitroaryl analogs: chalcone, pyrazole, isoxazole, and pyrimidines, 22 (8): [10.1007/s00044-012-0385-3] |
| 3. Kovar SE, Fourman C, Kinstedt C, Williams B, Morris C, Cho KJ, Ketcha DM.. (2020) Chalcones bearing a 3,4,5-trimethoxyphenyl motif are capable of selectively inhibiting oncogenic K-Ras signaling., 30 (11): [PMID:32276831] [10.1016/j.bmcl.2020.127144] |
Source
Source(1):