ID: ALA589549
Chembl Id: CHEMBL589549
PubChem CID: 6918211
Max Phase: Preclinical
Molecular Formula: C13H17N5
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
Standard InChI: InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1
Standard InChI Key: MTQYIGCUBBMQCJ-AEJSXWLSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 243.31 | Molecular Weight (Monoisotopic): 243.1484 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.64 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -0.49 |
| 1. Scheiff AB, Yerande SG, El-Tayeb A, Li W, Inamdar GS, Vasu KK, Sudarsanam V, Müller CE.. (2010) 2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists., 18 (6): [PMID:20188574] [10.1016/j.bmc.2010.01.072] |
Source(1):
