| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2261822
Max Phase: Preclinical
Molecular Formula: C27H47ClN2
Molecular Weight: 398.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl
Standard InChI: InChI=1S/C27H46N2.ClH/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23;/h7,9,11,23-29H,5-6,8,10,12-19H2,1-4H3;1H/b21-9+,22-11+;
Standard InChI Key: JYORTMORAOGYOS-HBTONSTMSA-N
Associated Targets(non-human)
Elizabethkingia meningoseptica 23 Activities
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella oxytoca 929 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus xylosus 41 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Prescottella equi 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Penicillium sp. 198 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhizomucor 96 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Scopulariopsis 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sporothrix schenckii 1580 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium sp. 88 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia kudriavzevii 7448 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichosporon asahii 679 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyberlindnera jadinii 900 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: 398.68 | Molecular Weight (Monoisotopic): 398.3661 | AlogP: 6.41 | #Rotatable Bonds: 12 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.24 | CX LogP: 6.30 | CX LogD: 3.53 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: 0.81 |
References
| 1. Onajole OK, Belewa XV, Coovadia Y, Govender T, Kruger HG, Maguire GEM, Naidu D, Somai B, Singh N, Govender P. (2011) SQ109 analogues as potential antimicrobial candidates, 20 (8): [10.1007/s00044-010-9490-3] |
Source
Source(1):