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ID: ALA521261
Max Phase: Preclinical
Molecular Formula: C34H28N2O3
Molecular Weight: 512.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
Standard InChI: InChI=1S/C34H28N2O3/c1-36-19-27(20-13-15-22(39-2)16-14-20)33(18-17-24-23-9-3-4-12-28(23)35-30(24)32(33)38)34(36)26-11-6-8-21-7-5-10-25(29(21)26)31(34)37/h3-16,27,35H,17-19H2,1-2H3/t27-,33+,34-/m0/s1
Standard InChI Key: AFRODRJMTDVWIX-BIWWMPFASA-N
Associated Targets(non-human)
Salmonella enterica subsp. enterica serovar Typhi str. CT18 145 Activities
Staphylococcus aureus 210822 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 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: 512.61 | Molecular Weight (Monoisotopic): 512.2100 | AlogP: 6.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 7.96 | CX LogP: 5.96 | CX LogD: 5.29 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 0.49 |
References
| 1. Periyasami G, Raghunathan R, Surendiran G, Mathivanan N.. (2009) Regioselective synthesis and antimicrobial screening of novel ketocarbazolodispiropyrrolidine derivatives., 44 (3): [PMID:18722036] [10.1016/j.ejmech.2008.07.009] |
Source
Source(1):