| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3121920
Max Phase: Preclinical
Molecular Formula: C24H27ClN4OS
Molecular Weight: 418.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/N=c1/cc2sc3cc(N(CC)CC)ccc3nc-2c2c(NC(C)=O)cccc12.Cl
Standard InChI: InChI=1S/C24H26N4OS.ClH/c1-5-25-20-14-22-24(23-17(20)9-8-10-19(23)26-15(4)29)27-18-12-11-16(13-21(18)30-22)28(6-2)7-3;/h8-14H,5-7H2,1-4H3,(H,26,29);1H/b25-20-;
Standard InChI Key: RDIOXAPHENFTJM-RKVLWQGQSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Acinetobacter baumannii 41033 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 418.57 | Molecular Weight (Monoisotopic): 418.1827 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 7.19 | CX LogP: 4.14 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.36 |
References
| 1. Vecchio D, Bhayana B, Huang L, Carrasco E, Evans CL, Hamblin MR.. (2014) Structure-function relationships of Nile blue (EtNBS) derivatives as antimicrobial photosensitizers., 75 [PMID:24561676] [10.1016/j.ejmech.2014.01.064] |
Source
Source(1):