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ID: ALA3126226
Max Phase: Preclinical
Molecular Formula: C33H49F6N3O5
Molecular Weight: 453.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H47N3O.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15-23-32(29(33)28(31)21-13-14-22-30)24-26-19-16-18-25-17-11-12-20-27(25)26;2*3-2(4,5)1(6)7/h11-12,16-20,28H,2-10,13-15,21-24,30-31H2,1H3;2*(H,6,7)/t28-;;/m0../s1
Standard InChI Key: RRLLGSILSLVWEB-ZXVJYWQYSA-N
Associated Targets(non-human)
Klebsiella pneumoniae 43867 Activities
Enterococcus faecium 13803 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 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: 453.72 | Molecular Weight (Monoisotopic): 453.3719 | AlogP: 6.55 | #Rotatable Bonds: 18 |
| Polar Surface Area: 72.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 6.52 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -0.18 |
References
| 1. Ghosh C, Manjunath GB, Akkapeddi P, Yarlagadda V, Hoque J, Uppu DS, Konai MM, Haldar J.. (2014) Small molecular antibacterial peptoid mimics: the simpler the better!, 57 (4): [PMID:24479371] [10.1021/jm401680a] |
Source
Source(1):