ID: ALA1812063
Max Phase: Unknown
Molecular Formula: C10H14N5O7PS
Molecular Weight: 379.29
Molecule Type: Small molecule
Associated Items:
Synonyms (4): 6-thioguanosine monophosphate | 6-thioguanosine-5'-phosphate | 6-thioguanylic acid | NSC-408090
Synonyms from Alternative Forms(4):
Canonical SMILES: Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
Standard InChI: InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1
Standard InChI Key: BPZXYEUJBFHASJ-UUOKFMHZSA-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: Yes | 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: 379.29 | Molecular Weight (Monoisotopic): 379.0352 | AlogP: -1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 188.97 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 3.78 | CX LogP: -2.29 | CX LogD: -5.59 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: 1.04 |
| 1. Murakami E, Bao H, Mosley RT, Du J, Sofia MJ, Furman PA.. (2011) Adenosine deaminase-like protein 1 (ADAL1): characterization and substrate specificity in the hydrolysis of N(6)- or O(6)-substituted purine or 2-aminopurine nucleoside monophosphates., 54 (16): [PMID:21755941] [10.1021/jm200650j] |
| 2. Drug metabolism data, |
| 3. Unpublished dataset, |
Source(3):
