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ID: ALA2430494
Max Phase: Preclinical
Molecular Formula: C26H16ClN5
Molecular Weight: 433.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2cccc(Cl)c2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1
Standard InChI: InChI=1S/C26H16ClN5/c27-19-10-6-9-18(13-19)20-14-24(26-30-22-11-4-5-12-23(22)31-26)32-25(21(20)15-28)29-16-17-7-2-1-3-8-17/h1-14,16H,(H,30,31)/b29-16+
Standard InChI Key: HRIMUVONJXATAJ-MUFRIFMGSA-N
Associated Targets(non-human)
Aspergillus clavatus 1299 Activities
Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Streptococcus pyogenes 16140 Activities
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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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Properties
| Molecular Weight: 433.90 | Molecular Weight (Monoisotopic): 433.1094 | AlogP: 6.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 2.17 | CX LogP: 7.03 | CX LogD: 7.03 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.29 |
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] |
Source
Source(1):