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ID: ALA5291472
Max Phase: Preclinical
Molecular Formula: C20H21N5OS
Molecular Weight: 379.49
Associated Items:
Representations
Canonical SMILES: OC1CC2CC1CN2c1ccnc(NCc2csc(-c3ccccc3)n2)n1
Standard InChI: InChI=1S/C20H21N5OS/c26-17-9-16-8-14(17)11-25(16)18-6-7-21-20(24-18)22-10-15-12-27-19(23-15)13-4-2-1-3-5-13/h1-7,12,14,16-17,26H,8-11H2,(H,21,22,24)
Standard InChI Key: ZMOMHLVVLVGMBV-UHFFFAOYSA-N
Associated Targets(Human)
U-251 (51189 Activities)
MDA-MB-231 (73002 Activities)
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JIMT-1 (237 Activities)
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SK-OV-3 (52876 Activities)
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TACC3 Tbio Transforming acidic coiled-coil-containing protein 3 (2 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 379.49 | Molecular Weight (Monoisotopic): 379.1467 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.02 | CX LogP: 2.78 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.09 |
References
| 1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR.. (2022) Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma., 244 [PMID:36332551] [10.1016/j.ejmech.2022.114874] |
Source
Source(1):