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SID104222799
ID: ALA1886693
Chembl Id: CHEMBL1886693
PubChem CID: 136041726
Max Phase: Preclinical
Molecular Formula: C16H15N3O
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C16H15N3O/c1-20-14-8-6-13(7-9-14)19-18-11-12-10-17-16-5-3-2-4-15(12)16/h2-11,17,19H,1H3/b18-11+
Standard InChI Key: IKWDMWZKQFMCAC-WOJGMQOQSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 3.62 | #Rotatable Bonds: 4 |
Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.03 | CX LogP: 3.74 | CX LogD: 3.74 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.99 |
References
1. PubChem BioAssay data set, |