| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3601468
Max Phase: Preclinical
Molecular Formula: C17H16N6O
Molecular Weight: 320.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2nc(N3CCOCC3)c3cccn3n2)c2cn[nH]c2c1
Standard InChI: InChI=1S/C17H16N6O/c1-3-12(13-11-18-20-14(13)4-1)16-19-17(22-7-9-24-10-8-22)15-5-2-6-23(15)21-16/h1-6,11H,7-10H2,(H,18,20)
Standard InChI Key: HEVVHPWXPLRQTD-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
A2780 11979 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Liver microsome 341 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: Small molecule | 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: 320.36 | Molecular Weight (Monoisotopic): 320.1386 | AlogP: 2.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 1.57 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -2.14 |
References
| 1. Dugar S, Hollinger FP, Kuila B, Arora R, Sen S, Mahajan D.. (2015) Synthesis and evaluation of pyrrolotriazine based molecules as PI3 kinase inhibitors., 25 (16): [PMID:26112437] [10.1016/j.bmcl.2015.06.007] |
Source
Source(1):