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ID: ALA470515
Max Phase: Preclinical
Molecular Formula: C30H23BrN2O3
Molecular Weight: 539.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C30H23BrN2O3/c1-33-16-23(17-10-12-18(31)13-11-17)29(30(33)26(34)21-7-2-3-8-22(21)27(30)35)15-14-20-19-6-4-5-9-24(19)32-25(20)28(29)36/h2-13,23,32H,14-16H2,1H3/t23-,29+/m0/s1
Standard InChI Key: DIFSMRZKULXTHU-MUAVYFROSA-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: 539.43 | Molecular Weight (Monoisotopic): 538.0892 | AlogP: 5.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.24 | 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: 5.33 | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: 0.45 |
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):