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ID: ALA3126220
Max Phase: Preclinical
Molecular Formula: C33H42ClF6N3O5
Molecular Weight: 482.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H40ClN3O.2C2HF3O2/c1-2-3-4-5-6-13-20-33(29(34)27(32)18-11-12-19-31)21-26-22-14-7-9-16-24(22)28(30)25-17-10-8-15-23(25)26;2*3-2(4,5)1(6)7/h7-10,14-17,27H,2-6,11-13,18-21,31-32H2,1H3;2*(H,6,7)/t27-;;/m0../s1
Standard InChI Key: LSAUDQXEHYZPHT-LPCSYZHESA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Klebsiella pneumoniae 43867 Activities
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Enterococcus faecium 13803 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 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: 482.11 | Molecular Weight (Monoisotopic): 481.2860 | AlogP: 6.79 | #Rotatable Bonds: 14 |
| 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: 6.34 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: -0.07 |
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):