| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282856
Max Phase: Preclinical
Molecular Formula: C22H24N6O3
Molecular Weight: 420.47
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccnc3nc(Nc4ccc(N(C)C)cc4)nn23)cc(OC)c1OC
Standard InChI: InChI=1S/C22H24N6O3/c1-27(2)16-8-6-15(7-9-16)24-21-25-22-23-11-10-17(28(22)26-21)14-12-18(29-3)20(31-5)19(13-14)30-4/h6-13H,1-5H3,(H,24,26)
Standard InChI Key: GNPBJZHJQFMBSO-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
T47D (39041 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.47 | Molecular Weight (Monoisotopic): 420.1910 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.04 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 5.82 | CX LogP: 3.53 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.22 |
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):