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ID: ALA4246355
Max Phase: Preclinical
Molecular Formula: C25H23N7
Molecular Weight: 421.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)NC)cc5[nH]4)c3)[nH]c2c1
Standard InChI: InChI=1S/C25H23N7/c1-28-24(26)16-5-3-14-8-22(31-20(14)10-16)18-7-19(13-30-12-18)23-9-15-4-6-17(25(27)29-2)11-21(15)32-23/h3-13,31-32H,1-2H3,(H2,26,28)(H2,27,29)
Standard InChI Key: JAFFXYYBQSMRBS-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: 421.51 | Molecular Weight (Monoisotopic): 421.2015 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.23 | Molecular Species: BASE | HBA: 3 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 11.67 | CX LogP: 2.48 | CX LogD: -2.32 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -0.41 |
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):