| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3742171
Max Phase: Preclinical
Molecular Formula: C29H42N4O6
Molecular Weight: 542.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
Standard InChI: InChI=1S/C29H42N4O6/c1-16(2)23-27(36)30-19(7)26(35)32-24(17(3)4)28(37)33-25(18(5)6)29(38)39-21(15-22(34)31-23)14-13-20-11-9-8-10-12-20/h8-14,16-19,21,23-25H,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,35)(H,33,37)/b14-13+/t19-,21+,23+,24+,25+/m1/s1
Standard InChI Key: YCQYXHBWHHEYIM-DNSLKWDESA-N
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
Escherichia coli 133304 Activities
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Candida albicans 78123 Activities
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Accessory gene regulator protein A 29 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: 542.68 | Molecular Weight (Monoisotopic): 542.3104 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 142.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: 1.48 |
References
| 1. Igarashi Y, Yamamoto K, Fukuda T, Shojima A, Nakayama J, Carro L, Trujillo ME.. (2015) Arthroamide, a Cyclic Depsipeptide with Quorum Sensing Inhibitory Activity from Arthrobacter sp., 78 (11): [PMID:26575343] [10.1021/acs.jnatprod.5b00540] |
Source
Source(1):