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ID: ALA481663
Max Phase: Preclinical
Molecular Formula: C33H25ClN2O2
Molecular Weight: 517.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2ccc(Cl)cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13
Standard InChI: InChI=1S/C33H25ClN2O2/c1-36-18-26(19-12-14-21(34)15-13-19)32(17-16-23-22-8-2-3-11-27(22)35-29(23)31(32)38)33(36)25-10-5-7-20-6-4-9-24(28(20)25)30(33)37/h2-15,26,35H,16-18H2,1H3/t26-,32+,33-/m0/s1
Standard InChI Key: GQGBHYPHRMQFHE-MGMSZRMWSA-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: 517.03 | Molecular Weight (Monoisotopic): 516.1605 | AlogP: 6.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 7.93 | CX LogP: 6.72 | CX LogD: 6.08 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: 0.36 |
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):