ID: ALA1589848
Chembl Id: CHEMBL1589848
PubChem CID: 24868167
Max Phase: Preclinical
Molecular Formula: C14H14N4O
Molecular Weight: 254.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ncnc2ccc(-c3c(C)noc3C)cc12
Standard InChI: InChI=1S/C14H14N4O/c1-8-13(9(2)19-18-8)10-4-5-12-11(6-10)14(15-3)17-7-16-12/h4-7H,1-3H3,(H,15,16,17)
Standard InChI Key: PFMLIONAAZLREU-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 254.29 | Molecular Weight (Monoisotopic): 254.1168 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.77 | CX LogP: 1.84 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.15 |
| 1. PubChem BioAssay data set, |
Source(1):
