ID: ALA170701
Chembl Id: CHEMBL170701
PubChem CID: 44384037
Max Phase: Preclinical
Molecular Formula: C12H20N8O2
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCOCCOCCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C12H20N8O2/c13-10-9-11(18-7-17-10)20(8-19-9)2-4-22-6-5-21-3-1-16-12(14)15/h7-8H,1-6H2,(H2,13,17,18)(H4,14,15,16)
Standard InChI Key: NLLIMPPCKDDUQD-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: 308.35 | Molecular Weight (Monoisotopic): 308.1709 | AlogP: -1.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.98 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.87 | CX LogP: -1.53 | CX LogD: -3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.26 | Np Likeness Score: -0.89 |
| 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):
