| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3601478
Max Phase: Preclinical
Molecular Formula: C16H19N7O2
Molecular Weight: 341.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
Standard InChI: InChI=1S/C16H19N7O2/c1-24-10-12-2-3-13-15(22-4-6-25-7-5-22)20-14(21-23(12)13)11-8-18-16(17)19-9-11/h2-3,8-9H,4-7,10H2,1H3,(H2,17,18,19)
Standard InChI Key: LYWHOAMOBGBXBD-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
A2780 11979 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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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 |
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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: 341.38 | Molecular Weight (Monoisotopic): 341.1600 | AlogP: 0.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.69 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.19 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.44 |
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):