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ID: ALA2263533
Max Phase: Preclinical
Molecular Formula: C27H20N2
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C2=Nc3ccccc3C23C(c2ccccc2)N3c2ccccc2)cc1
Standard InChI: InChI=1S/C27H20N2/c1-4-12-20(13-5-1)25-27(23-18-10-11-19-24(23)28-25)26(21-14-6-2-7-15-21)29(27)22-16-8-3-9-17-22/h1-19,26H
Standard InChI Key: VCYCTGASUJLJTF-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
Priestia megaterium (1154 Activities)
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Escherichia coli (133304 Activities)
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Brevundimonas diminuta (78 Activities)
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Rattus norvegicus (775804 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: 372.47 | Molecular Weight (Monoisotopic): 372.1626 | AlogP: 6.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.37 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 7.13 | CX LogD: 7.13 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: 0.05 |
References
| 1. Sharma P, Kumar A, Sahu V, Upadhyay S, Singh J. (2009) Synthesis of bioactive spiro-2-[3-(2-phenyl)-3H-indolyl]-1-aryl-3-phenylaziridines and SAR studies on their antimicrobial behavior, 18 (5): [10.1007/s00044-008-9135-y] |
Source
Source(1):