| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3342326
Max Phase: Preclinical
Molecular Formula: C36H48N6O8
Molecular Weight: 692.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C36H48N6O8/c1-6-7-9-16-30(43)38-26(19-25-13-10-8-11-14-25)32(45)39-27-21-50-36(49)29-18-22(2)20-42(29)33(46)23(3)37-31(44)24(4)40(5)35(48)28-15-12-17-41(28)34(27)47/h6-11,13-14,16,22-24,26-29H,12,15,17-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/b7-6+,16-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1
Standard InChI Key: QSAOHRAWNOMLMA-XTTYSSIGSA-N
Associated Targets(non-human)
Neisseria meningitidis 411 Activities
ATP-dependent Clp protease proteolytic subunit 247 Activities
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Streptococcus pneumoniae 31063 Activities
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Staphylococcus aureus 210822 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 |
|---|
Properties
| Molecular Weight: 692.81 | Molecular Weight (Monoisotopic): 692.3534 | AlogP: 0.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 174.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.21 | Np Likeness Score: 0.68 |
References
| 1. Goodreid JD, Wong K, Leung E, McCaw SE, Gray-Owen SD, Lough A, Houry WA, Batey RA.. (2014) Total synthesis and antibacterial testing of the A54556 cyclic acyldepsipeptides isolated from Streptomyces hawaiiensis., 77 (10): [PMID:25255326] [10.1021/np500158q] |
Source
Source(1):