ID: ALA1789971
Max Phase: Preclinical
Molecular Formula: C14H21N7O6S2
Molecular Weight: 447.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCC[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
Standard InChI: InChI=1S/C14H21N7O6S2/c1-28-3-2-7(15)13(23)20-29(24,25)27-9-4-8(22)14(26-9)21-6-19-10-11(16)17-5-18-12(10)21/h5-9,14,22H,2-4,15H2,1H3,(H,20,23)(H2,16,17,18)/t7-,8+,9+,14+/m0/s1
Standard InChI Key: OWTXEJHXTNRRHZ-FSEIGPPCSA-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: 447.50 | Molecular Weight (Monoisotopic): 447.0995 | AlogP: -1.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 197.57 | Molecular Species: ACID | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 6.78 | CX LogP: -2.07 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: 0.36 |
| 1. Kim SE, Kim SY, Kim S, Kang T, Lee J.. (2005) Deoxyribosyl analogues of methionyl and isoleucyl sulfamate adenylates as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases., 15 (14): [PMID:15951176] [10.1016/j.bmcl.2005.05.035] |
Source(1):
