ID: ALA449326
Chembl Id: CHEMBL449326
Cas Number: 42484-34-4
PubChem CID: 123508
Max Phase: Preclinical
Molecular Formula: C7H9N5O
Molecular Weight: 179.18
Molecule Type: Small molecule
Associated Items:
Synonyms: 1,9-Dimethylguanine | 1,9-Dimethylguanine|42484-34-4|2-amino-1,9-dimethyl-1H-purin-6(9H)-one|Guanine, 1,9-dimethyl-|6H-Purin-6-one, 2-amino-1,9-dihydro-1,9-dimethyl-|CHEMBL449326|SCHEMBL15313370|DTXSID70195270|2-amino-1,9-dimethyl-6,9-dihydro-1H-purin-6-one
Canonical SMILES: Cn1c(N)nc2c(ncn2C)c1=O
Standard InChI: InChI=1S/C7H9N5O/c1-11-3-9-4-5(11)10-7(8)12(2)6(4)13/h3H,1-2H3,(H2,8,10)
Standard InChI Key: MXLVASHNANBJDZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 179.18 | Molecular Weight (Monoisotopic): 179.0807 | AlogP: -0.75 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 78.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.53 | CX LogP: -0.70 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.58 | Np Likeness Score: -0.36 |
| 1. Moon B, Baker BJ, McClintock JB.. (1998) Purine and nucleoside metabolites from the Antarctic sponge Isodictya erinacea., 61 (1): [PMID:9461659] [10.1021/np970358h] |
Source(1):
