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ID: ALA5282070
Max Phase: Preclinical
Molecular Formula: C21H22N6O4
Molecular Weight: 422.45
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N
Standard InChI: InChI=1S/C21H22N6O4/c1-28-16-6-5-13(11-14(16)22)24-20-25-21-23-8-7-15(27(21)26-20)12-9-17(29-2)19(31-4)18(10-12)30-3/h5-11H,22H2,1-4H3,(H,24,26)
Standard InChI Key: MKVFDDXVVXYFLM-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HCT-116 (91556 Activities)
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A549 (127892 Activities)
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T47D (39041 Activities)
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HEK293 (82097 Activities)
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TUBB4B Tclin Tubulin (5180 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: 422.45 | Molecular Weight (Monoisotopic): 422.1703 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 4.33 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.98 |
References
| 1. Chen L, Ji TY, Huo XS, Zeng ZY, Ye WX, Dai CC, Zhang YQ, You WW, Zhao PL.. (2022) Rational design, synthesis and biological evaluation of novel 2-(substituted amino)-[1,2,4]triazolo[1,5-a]pyrimidines as novel tubulin polymerization inhibitors., 244 [PMID:36334455] [10.1016/j.ejmech.2022.114864] |
Source
Source(1):