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ID: ALA3764224
Max Phase: Preclinical
Molecular Formula: C39H52F2N6O8
Molecular Weight: 770.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
Standard InChI: InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24+,28+,29+,30+,31+,32+/m1/s1
Standard InChI Key: BAEUBYUDIYWBPI-HQKUAFLWSA-N
Associated Targets(non-human)
Neisseria meningitidis (411 Activities)
Neisseria gonorrhoeae (1461 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Streptococcus pneumoniae (31063 Activities)
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Bacillus subtilis (32866 Activities)
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Listeria innocua (140 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)
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Vero (26788 Activities)
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Streptococcus pyogenes (16140 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: 770.87 | Molecular Weight (Monoisotopic): 770.3815 | AlogP: 1.89 | #Rotatable Bonds: 9 |
| 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: 11.10 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 55 | QED Weighted: 0.19 | Np Likeness Score: 0.39 |
References
| 1. Goodreid JD, Janetzko J, Santa Maria JP, Wong KS, Leung E, Eger BT, Bryson S, Pai EF, Gray-Owen SD, Walker S, Houry WA, Batey RA.. (2016) Development and Characterization of Potent Cyclic Acyldepsipeptide Analogues with Increased Antimicrobial Activity., 59 (2): [PMID:26818454] [10.1021/acs.jmedchem.5b01451] |
| 2. Abouelhassan Y, Garrison AT, Yang H, Chávez-Riveros A, Burch GM, Huigens RW.. (2019) Recent Progress in Natural-Product-Inspired Programs Aimed To Address Antibiotic Resistance and Tolerance., 62 (17): [PMID:30951303] [10.1021/acs.jmedchem.9b00370] |
| 3. (2018) Substituted urea depsipeptide analogs as activators of the clpp endopeptidase, |
Source
Source(2):