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ID: ALA482317
Max Phase: Preclinical
Molecular Formula: C19H23NO6
Molecular Weight: 361.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1[N+](=O)[O-])C2
Standard InChI: InChI=1S/C19H23NO6/c1-18(2)12-8-9-19(18,3)14(10-12)26-15(22)7-5-11-4-6-13(21)17(23)16(11)20(24)25/h4-7,12,14,21,23H,8-10H2,1-3H3/b7-5+
Standard InChI Key: DZJLZIATUZYNSZ-FNORWQNLSA-N
Associated Targets(Human)
Bel-7402 (4577 Activities)
MCF7 (126967 Activities)
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A549 (127892 Activities)
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SiHa (2051 Activities)
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HeLa (62764 Activities)
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BeWo (124 Activities)
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HepG2 (196354 Activities)
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Associated Targets(non-human)
pol Human immunodeficiency virus type 1 integrase (9041 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: 361.39 | Molecular Weight (Monoisotopic): 361.1525 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.06 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: 1.31 |
References
| 1. Xia CN, Li HB, Liu F, Hu WX.. (2008) Synthesis of trans-caffeate analogues and their bioactivities against HIV-1 integrase and cancer cell lines., 18 (24): [PMID:18952420] [10.1016/j.bmcl.2008.10.046] |
| 2. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN.. (2014) Synthesis and antitumor activity of feruloyl and caffeoyl derivatives., 24 (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024] |
Source
Source(1):