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ID: ALA5278079
Max Phase: Preclinical
Molecular Formula: C20H19N5O3
Molecular Weight: 377.40
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccnc3nc(Nc4ccccc4)nn23)cc(OC)c1OC
Standard InChI: InChI=1S/C20H19N5O3/c1-26-16-11-13(12-17(27-2)18(16)28-3)15-9-10-21-20-23-19(24-25(15)20)22-14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,24)
Standard InChI Key: VDPBEGMCCDXLFR-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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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: 377.40 | Molecular Weight (Monoisotopic): 377.1488 | AlogP: 3.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.80 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.09 |
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):