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ID: ALA2430491
Max Phase: Preclinical
Molecular Formula: C20H15N5O
Molecular Weight: 341.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)cc1
Standard InChI: InChI=1S/C20H15N5O/c1-26-13-8-6-12(7-9-13)14-10-18(23-19(22)15(14)11-21)20-24-16-4-2-3-5-17(16)25-20/h2-10H,1H3,(H2,22,23)(H,24,25)
Standard InChI Key: NOEHPMVJKIOARS-UHFFFAOYSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 341.37 | Molecular Weight (Monoisotopic): 341.1277 | AlogP: 3.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 2.19 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.12 |
References
| 1. Desai NC, Pandya DD, Kotadiya GM, Desai P. (2013) Synthesis, antimicrobial and cytotoxic activity of 2-azetidinone derivatives of pyridyl benzimidazoles, [10.1007/s00044-013-0775-1] |
