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ID: ALA3310107
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O3
Molecular Weight: 448.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C26H25ClN2O3/c27-22-10-8-21(9-11-22)26(20-4-2-1-3-5-20)29-16-14-28(15-17-29)25(32)13-7-19-6-12-23(30)24(31)18-19/h1-13,18,26,30-31H,14-17H2/b13-7+
Standard InChI Key: DAHBHGNHDHBYEH-NTUHNPAUSA-N
Associated Targets(Human)
A549 (127892 Activities)
MCF7 (126967 Activities)
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Huh-7 (12904 Activities)
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Associated Targets(non-human)
TUBB2B Tubulin (2175 Activities)
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Chikungunya virus (1339 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: 448.95 | Molecular Weight (Monoisotopic): 448.1554 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: 6.41 | CX LogP: 5.13 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.48 |
References
| 1. Yin Y, Qiao F, Jiang LY, Wang SF, Sha S, Wu X, Lv PC, Zhu HL.. (2014) Design, synthesis and biological evaluation of (E)-3-(3,4-dihydroxyphenyl)acrylylpiperazine derivatives as a new class of tubulin polymerization inhibitors., 22 (15): [PMID:24916028] [10.1016/j.bmc.2014.05.029] |
| 2. Chen CR, Ma Y, Wang HX, Liu XY, Liu Y, Meng QG, Jin YS.. (2023) Design, synthesis and anti-Chikungunya virus activity of lomerizine derivatives., 83 [PMID:36804408] [10.1016/j.bmcl.2023.129188] |
Source
Source(1):