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ID: ALA2005214
Max Phase: Preclinical
Molecular Formula: C14H11BrN4O
Molecular Weight: 331.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2c1C(c1ccccc1Br)C(C#N)=C(N)O2
Standard InChI: InChI=1S/C14H11BrN4O/c1-7-11-12(8-4-2-3-5-10(8)15)9(6-16)13(17)20-14(11)19-18-7/h2-5,12H,17H2,1H3,(H,18,19)
Standard InChI Key: QLFYNNXVNUZXMI-UHFFFAOYSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 331.17 | Molecular Weight (Monoisotopic): 330.0116 | AlogP: 2.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 3.19 | CX LogP: 2.33 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
