| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA481275
Max Phase: Preclinical
Molecular Formula: C34H28N2O2
Molecular Weight: 496.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@@H]2CN(C)[C@@]3(C(=O)c4cccc5cccc3c45)[C@]23CCc2c([nH]c4ccccc24)C3=O)cc1
Standard InChI: InChI=1S/C34H28N2O2/c1-20-13-15-21(16-14-20)27-19-36(2)34(26-11-6-8-22-7-5-10-25(29(22)26)31(34)37)33(27)18-17-24-23-9-3-4-12-28(23)35-30(24)32(33)38/h3-16,27,35H,17-19H2,1-2H3/t27-,33+,34-/m0/s1
Standard InChI Key: IXOLNTUAIKCPRR-BIWWMPFASA-N
Associated Targets(non-human)
Salmonella enterica subsp. enterica serovar Typhi str. CT18 145 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus vulgaris 5823 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus mirabilis 3894 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 496.61 | Molecular Weight (Monoisotopic): 496.2151 | AlogP: 6.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 8.13 | CX LogP: 6.63 | CX LogD: 5.83 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: 0.43 |
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):