ID: ALA5270736
Chembl Id: CHEMBL5270736
Max Phase: Preclinical
Molecular Formula: C10H11N3OS
Molecular Weight: 221.28
Associated Items:
Canonical SMILES: CC1CN1c1cc(O)c2nc(N)sc2c1
Standard InChI: InChI=1S/C10H11N3OS/c1-5-4-13(5)6-2-7(14)9-8(3-6)15-10(11)12-9/h2-3,5,14H,4H2,1H3,(H2,11,12)
Standard InChI Key: PHBIAWCGMOCBGF-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: | 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: 221.28 | Molecular Weight (Monoisotopic): 221.0623 | AlogP: 1.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.74 | CX Basic pKa: 4.45 | CX LogP: 2.02 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: -0.76 |
| 1. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source(1):
