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ID: ALA3353611
Max Phase: Preclinical
Molecular Formula: C28H50F9N7O6
Molecular Weight: 409.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C22H47N7.3C2HF3O2/c23-21(24)27-17-11-7-3-1-5-9-15-26-16-10-6-2-4-8-12-18-28-22(25)29-19-20-13-14-20;3*3-2(4,5)1(6)7/h20,26H,1-19H2,(H4,23,24,27)(H3,25,28,29);3*(H,6,7)
Standard InChI Key: FJGFUKYNIJAKTO-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Serum albumin 2651 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Enterobacter cloacae 7976 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus haemolyticus 1695 Activities
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Staphylococcus warneri 476 Activities
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Staphylococcus hominis 482 Activities
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Aeromonas hydrophila 292 Activities
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Elizabethkingia meningoseptica 23 Activities
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Escherichia coli 133304 Activities
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Acinetobacter baumannii 41033 Activities
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Bacillus subtilis 32866 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus epidermidis 22802 Activities
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Streptococcus pyogenes 16140 Activities
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Alcaligenes faecalis 37 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: 409.67 | Molecular Weight (Monoisotopic): 409.3893 | AlogP: 3.26 | #Rotatable Bonds: 20 |
| Polar Surface Area: 121.84 | Molecular Species: BASE | HBA: 3 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.75 | CX LogP: 3.31 | CX LogD: -4.48 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.09 | Np Likeness Score: 0.19 |
References
| 1. Maccari G, Sanfilippo S, De Luca F, Deodato D, Casian A, Dasso Lang MC, Zamperini C, Dreassi E, Rossolini GM, Docquier JD, Botta M.. (2014) Synthesis of linear and cyclic guazatine derivatives endowed with antibacterial activity., 24 (23): [PMID:25455183] [10.1016/j.bmcl.2014.09.081] |
Source
Source(1):