ID: ALA4447541
Chembl Id: CHEMBL4447541
PubChem CID: 141435695
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] |
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