ID: ALA1224660
Chembl Id: CHEMBL1224660
Cas Number: 1445-15-4
PubChem CID: 135418794
Product Number: D131744
Max Phase: Preclinical
Molecular Formula: C7H9N5O
Molecular Weight: 179.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1nc(=O)c2[nH]cnc2[nH]1
Standard InChI: InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)
Standard InChI Key: XMSMHKMPBNTBOD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| 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: -0.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.12 | CX Basic pKa: 3.92 | CX LogP: -0.05 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.63 | Np Likeness Score: -0.35 |
| 1. Fernández JR, Sweet ES, Welsh WJ, Firestein BL.. (2010) Identification of small molecule compounds with higher binding affinity to guanine deaminase (cypin) than guanine., 18 (18): [PMID:20716488] [10.1016/j.bmc.2010.07.054] |
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