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ID: ALA4749493
Max Phase: Preclinical
Molecular Formula: C19H20N4O4
Molecular Weight: 368.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C19H20N4O4/c1-11-5-7-12(8-6-11)17-21-19(20)23(22-17)18(24)13-9-14(25-2)16(27-4)15(10-13)26-3/h5-10H,1-4H3,(H2,20,21,22)
Standard InChI Key: ZKTPBKKSMXHHSS-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat (10389 Activities)
RS4-11 (1012 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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Associated Targets(non-human)
TUBB2B Tubulin (2175 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: 368.39 | Molecular Weight (Monoisotopic): 368.1485 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.97 |
References
| 1. Malik, M. Shaheer, Ahmed, Saleh A., Althagafi, Ismail I., Ansari, Mohammed Azam, Kamal, Ahmed. (2020) Application of triazoles as bioisosteres and linkers in the development of microtubule targeting agents, 11 (3): [PMID:33479639] [10.1039/c9md00458k] |
| 2. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):