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ID: ALA5275833
Max Phase: Preclinical
Molecular Formula: C33H39FN8O3S
Molecular Weight: 646.79
Associated Items:
Representations
Canonical SMILES: CCn1c(CN2CCN(c3ccccc3)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S
Standard InChI: InChI=1S/C33H39FN8O3S/c1-2-40-30(21-36-10-14-38(15-11-36)23-6-4-3-5-7-23)35-42(33(40)46)22-37-12-16-39(17-13-37)29-19-28-25(18-27(29)34)31(43)26(32(44)45)20-41(28)24-8-9-24/h3-7,18-20,24H,2,8-17,21-22H2,1H3,(H,44,45)
Standard InChI Key: KNSLWCJEQSMRRB-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: 646.79 | Molecular Weight (Monoisotopic): 646.2850 | AlogP: 4.02 | #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: 5.41 | CX Basic pKa: 6.27 | CX LogP: 3.60 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.27 | Np Likeness Score: -1.45 |
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):