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SID26657720
ID: ALA1733170
Chembl Id: CHEMBL1733170
PubChem CID: 2450527
Max Phase: Preclinical
Molecular Formula: C15H12N4O2
Molecular Weight: 280.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
Standard InChI: InChI=1S/C15H12N4O2/c16-8-7-14(20)18-12-5-3-11(4-6-12)15(21)19-13-2-1-9-17-10-13/h1-6,9-10H,7H2,(H,18,20)(H,19,21)
Standard InChI Key: WSYVDQZVPBYTFO-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-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: 280.29 | Molecular Weight (Monoisotopic): 280.0960 | AlogP: 2.19 | #Rotatable Bonds: 4 |
Polar Surface Area: 94.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.30 | CX Basic pKa: 4.37 | CX LogP: 1.04 | CX LogD: 1.03 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -2.06 |
References
1. PubChem BioAssay data set, |