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ID: ALA516068
Max Phase: Preclinical
Molecular Formula: C29H25N3O2
Molecular Weight: 447.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)Nc1ccccc12
Standard InChI: InChI=1S/C29H25N3O2/c1-32-17-22(18-9-3-2-4-10-18)28(29(32)21-12-6-8-14-24(21)31-27(29)34)16-15-20-19-11-5-7-13-23(19)30-25(20)26(28)33/h2-14,22,30H,15-17H2,1H3,(H,31,34)/t22-,28+,29-/m0/s1
Standard InChI Key: KXESXFJQEFFWFY-GJDOKZOISA-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: 447.54 | Molecular Weight (Monoisotopic): 447.1947 | AlogP: 4.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 7.66 | CX LogP: 4.80 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: 0.59 |
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):