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ID: ALA4245899
Max Phase: Preclinical
Molecular Formula: C25H25N7S
Molecular Weight: 455.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=N)c1ccc2cc(-c3cnc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)s3)[nH]c2c1
Standard InChI: InChI=1S/C25H25N7S/c1-31(2)23(26)16-7-5-14-9-20(29-18(14)11-16)22-13-28-25(33-22)21-10-15-6-8-17(12-19(15)30-21)24(27)32(3)4/h5-13,26-27,29-30H,1-4H3
Standard InChI Key: XFBPAGNVMWJVKY-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Citrobacter freundii 1864 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Proteus vulgaris 5823 Activities
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Providencia rettgeri 925 Activities
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Serratia marcescens 3237 Activities
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Klebsiella aerogenes 4963 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Proteus mirabilis 3894 Activities
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Enterobacter cloacae 7976 Activities
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Acinetobacter calcoaceticus 618 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: 455.59 | Molecular Weight (Monoisotopic): 455.1892 | AlogP: 5.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.65 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 11.69 | CX LogP: 2.93 | CX LogD: -1.55 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: -0.61 |
References
| 1. Liu Y, Hu X, Wu Y, Zhang W, Chen X, You X, Hu L.. (2018) Synthesis and structure-activity relationship of novel bisindole amidines active against MDR Gram-positive and Gram-negative bacteria., 150 [PMID:29604581] [10.1016/j.ejmech.2018.03.031] |
Source
Source(1):