| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA514467
Max Phase: Preclinical
Molecular Formula: C30H24N2O3
Molecular Weight: 460.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)C12C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C30H24N2O3/c1-32-17-23(18-9-3-2-4-10-18)29(30(32)26(33)21-12-5-6-13-22(21)27(30)34)16-15-20-19-11-7-8-14-24(19)31-25(20)28(29)35/h2-14,23,31H,15-17H2,1H3/t23-,29+/m0/s1
Standard InChI Key: MZPKBOKEPDOODL-MUAVYFROSA-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: 460.53 | Molecular Weight (Monoisotopic): 460.1787 | AlogP: 4.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 5.45 | CX LogP: 4.94 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: 0.56 |
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):