ID: ALA173428
Chembl Id: CHEMBL173428
PubChem CID: 10082191
Max Phase: Preclinical
Molecular Formula: C8H12N8
Molecular Weight: 220.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C8H12N8/c9-6-5-7(14-3-13-6)16(4-15-5)2-1-12-8(10)11/h3-4H,1-2H2,(H2,9,13,14)(H4,10,11,12)
Standard InChI Key: ADBSNZHFEPYKOR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 220.24 | Molecular Weight (Monoisotopic): 220.1185 | AlogP: -1.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 131.52 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.09 | CX LogP: -1.44 | CX LogD: -3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.38 | Np Likeness Score: -0.77 |
| 1. Ho M, Wilson BA, Katampe I. (1996) Adenine-arginine mimetics as bisubstrate analog inhibitors of cAMP-dependent protein kinase, 6 (7): [10.1016/0960-894X(96)00140-0] |
Source(1):
