ID: ALA4548384
Chembl Id: CHEMBL4548384
PubChem CID: 155554225
Max Phase: Preclinical
Molecular Formula: C13H9N5O2S
Molecular Weight: 299.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)s1)c1ccnc(O)c1
Standard InChI: InChI=1S/C13H9N5O2S/c19-10-7-9(3-6-15-10)11(20)16-13-18-17-12(21-13)8-1-4-14-5-2-8/h1-7H,(H,15,19)(H,16,18,20)
Standard InChI Key: WLIIMMUYTQKWGZ-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 299.31 | Molecular Weight (Monoisotopic): 299.0477 | AlogP: 1.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.79 | CX Basic pKa: 2.98 | CX LogP: 1.40 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.97 |
| 1. (2015) Small molecule inhibitors of apobec3g and apobec3b, |
Source(1):
