ID: ALA5188648
Chembl Id: CHEMBL5188648
PubChem CID: 168278719
Max Phase: Preclinical
Molecular Formula: C15H15ClN4OS
Molecular Weight: 334.83
Associated Items:
Canonical SMILES: Cc1c(C(C#N)c2ccc(Cl)nc2)nc(SC(C)C)[nH]c1=O
Standard InChI: InChI=1S/C15H15ClN4OS/c1-8(2)22-15-19-13(9(3)14(21)20-15)11(6-17)10-4-5-12(16)18-7-10/h4-5,7-8,11H,1-3H3,(H,19,20,21)
Standard InChI Key: CRNGYLQNVRHQTA-UHFFFAOYSA-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: | 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: 334.83 | Molecular Weight (Monoisotopic): 334.0655 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.77 | CX Basic pKa: 0.01 | CX LogP: 2.73 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.43 |
| 1. Ling X, Hao QQ, Pannecouque C, Clercq E, Chen FE.. (2022) Expansion of the S-CN-DABO scaffold to exploit the impact on inhibitory activities against the non-nucleoside HIV-1 reverse transcriptase., 238 [PMID:35679690] [10.1016/j.ejmech.2022.114512] |
Source(1):
