ID: ALA1801205
Chembl Id: CHEMBL1801205
PubChem CID: 56683309
Max Phase: Preclinical
Molecular Formula: C17H21N5O
Molecular Weight: 311.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(-n2nc3c(N(C)C)nnc(C)c3c2C)cc1
Standard InChI: InChI=1S/C17H21N5O/c1-6-23-14-9-7-13(8-10-14)22-12(3)15-11(2)18-19-17(21(4)5)16(15)20-22/h7-10H,6H2,1-5H3
Standard InChI Key: MFCDBQIDJOCFDS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.39 | Molecular Weight (Monoisotopic): 311.1746 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.74 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.79 |
| 1. Myatt JW, Healy MP, Bravi GS, Billinton A, Johnson CN, Matthews KL, Jandu KS, Meng W, Hersey A, Livermore DG, Douault CB, Witherington J, Bit RA, Rowedder JE, Brown JD, Clayton NM.. (2010) Pyrazolopyridazine alpha-2-delta-1 ligands for the treatment of neuropathic pain., 20 (15): [PMID:20566291] [10.1016/j.bmcl.2010.05.026] |
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