ID: ALA3655775
Chembl Id: CHEMBL3655775
PubChem CID: 57433122
Max Phase: Preclinical
Molecular Formula: C17H23N7O
Molecular Weight: 341.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](C)O)nc21
Standard InChI: InChI=1S/C17H23N7O/c1-11(2)24-10-21-14-15(19-9-13-5-4-6-18-8-13)22-17(23-16(14)24)20-7-12(3)25/h4-6,8,10-12,25H,7,9H2,1-3H3,(H2,19,20,22,23)/t12-/m1/s1
Standard InChI Key: JXKQPAFSJBFUHW-GFCCVEGCSA-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: 341.42 | Molecular Weight (Monoisotopic): 341.1964 | AlogP: 2.21 | #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: ┄ | CX Basic pKa: 5.37 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.01 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
