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ID: ALA4447541
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2n[nH]cc2-c2cc(OC)c(OC)c(OC)c2)cc1
Standard InChI: InChI=1S/C20H22N2O4/c1-5-26-15-8-6-13(7-9-15)19-16(12-21-22-19)14-10-17(23-2)20(25-4)18(11-14)24-3/h6-12H,5H2,1-4H3,(H,21,22)
Standard InChI Key: DHUPGVSAAHYYIF-UHFFFAOYSA-N
Associated Targets(Human)
SGC-7901 (2773 Activities)
KB (17409 Activities)
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HT-1080 (3966 Activities)
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HeLa (62764 Activities)
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HT-29 (80576 Activities)
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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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HL-60 (67320 Activities)
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SEM (217 Activities)
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CCRF-CEM (65223 Activities)
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TUBB4B Tclin Tubulin (5180 Activities)
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Associated Targets(non-human)
TUBB2B Tubulin (2175 Activities)
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E0771 (9 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 4.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.69 |
References
| 1. Wang C, Yang S, Du J, Ni J, Wu Y, Wang J, Guan Q, Zuo D, Bao K, Wu Y, Zhang W.. (2019) Synthesis and bioevaluation of diarylpyrazoles as antiproliferative agents., 171 [PMID:30901597] [10.1016/j.ejmech.2019.02.049] |
| 2. Romagnoli R, Oliva P, Salvador MK, Camacho ME, Padroni C, Brancale A, Ferla S, Hamel E, Ronca R, Grillo E, Bortolozzi R, Rruga F, Mariotto E, Viola G.. (2019) Design, synthesis and biological evaluation of novel vicinal diaryl-substituted 1H-Pyrazole analogues of combretastatin A-4 as highly potent tubulin polymerization inhibitors., 181 [PMID:31400707] [10.1016/j.ejmech.2019.111577] |
| 3. Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N.. (2023) Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors., 14 (3): [PMID:36970141] [10.1039/d2md00442a] |
Source
Source(1):