ID: ALA3655776
Chembl Id: CHEMBL3655776
PubChem CID: 57433125
Max Phase: Preclinical
Molecular Formula: C17H20F3N7O
Molecular Weight: 395.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)n1cnc2c(NCc3cccnc3)nc(NCC(O)C(F)(F)F)nc21
Standard InChI: InChI=1S/C17H20F3N7O/c1-10(2)27-9-24-13-14(22-7-11-4-3-5-21-6-11)25-16(26-15(13)27)23-8-12(28)17(18,19)20/h3-6,9-10,12,28H,7-8H2,1-2H3,(H2,22,23,25,26)
Standard InChI Key: XQYCTMGXRKRCSW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 395.39 | Molecular Weight (Monoisotopic): 395.1681 | AlogP: 2.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.04 | CX Basic pKa: 5.37 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.08 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
