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ID: ALA515388
Max Phase: Preclinical
Molecular Formula: C31H26N2O4
Molecular Weight: 490.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
Standard InChI: InChI=1S/C31H26N2O4/c1-33-17-24(18-11-13-19(37-2)14-12-18)30(31(33)27(34)22-8-3-4-9-23(22)28(31)35)16-15-21-20-7-5-6-10-25(20)32-26(21)29(30)36/h3-14,24,32H,15-17H2,1-2H3/t24-,30+/m0/s1
Standard InChI Key: CZLIZQCAXLLZGS-QABMSTFYSA-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: 490.56 | Molecular Weight (Monoisotopic): 490.1893 | AlogP: 4.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 5.32 | CX LogP: 4.78 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: 0.51 |
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):