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ID: ALA303714
Max Phase: Preclinical
Molecular Formula: C8H9N3
Molecular Weight: 147.18
Molecule Type: Small molecule
Associated Items:
ID: ALA303714
Max Phase: Preclinical
Molecular Formula: C8H9N3
Molecular Weight: 147.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
Standard InChI Key: UCOSRTUSVXHIMK-UHFFFAOYSA-N
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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: 147.18 | Molecular Weight (Monoisotopic): 147.0796 | AlogP: 1.02 | #Rotatable Bonds: 1 |
Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.49 | CX Basic pKa: 7.90 | CX LogP: 0.46 | CX LogD: -0.16 |
Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: -1.37 |
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