ID: ALA353313
Chembl Id: CHEMBL353313
PubChem CID: 136078533
Max Phase: Preclinical
Molecular Formula: C10H12N6O2S
Molecular Weight: 280.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(S)CCNC(=O)c1c[nH]c2nc(N)nc(O)c12
Standard InChI: InChI=1S/C10H12N6O2S/c11-5(19)1-2-13-8(17)4-3-14-7-6(4)9(18)16-10(12)15-7/h3H,1-2H2,(H2,11,19)(H,13,17)(H4,12,14,15,16,18)
Standard InChI Key: QBJOHLYJTNJSQR-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: 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: 280.31 | Molecular Weight (Monoisotopic): 280.0742 | AlogP: 0.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 140.77 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.08 | CX Basic pKa: 10.25 | CX LogP: -0.39 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.27 | Np Likeness Score: -0.42 |
| 1. Saito Y, Umezawa K, Kato K. (1997) Synthesis of echiguanine analogs and their ribofuranosyl glycosides that inhibit phosphatidylinositol 4-kinase, 7 (7): [10.1016/S0960-894X(97)00122-4] |
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