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ID: ALA5274932
Max Phase: Preclinical
Molecular Formula: C37H39FN8O3S
Molecular Weight: 694.84
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O
Standard InChI: InChI=1S/C37H39FN8O3S/c38-31-21-29-32(44(27-11-12-27)23-30(35(29)47)36(48)49)22-33(31)43-19-15-41(16-20-43)25-45-37(50)46(28-9-5-2-6-10-28)34(39-45)24-40-13-17-42(18-14-40)26-7-3-1-4-8-26/h1-10,21-23,27H,11-20,24-25H2,(H,48,49)
Standard InChI Key: IIRDPRXSMXTWMV-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Enterococcus faecalis (29875 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Acinetobacter haemolyticus (65 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 694.84 | Molecular Weight (Monoisotopic): 694.2850 | AlogP: 4.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.01 | Molecular Species: ACID | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.39 | CX Basic pKa: 6.22 | CX LogP: 4.94 | CX LogD: 4.00 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.21 | Np Likeness Score: -1.35 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):