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ID: ALA4249635
Max Phase: Preclinical
Molecular Formula: C34H40N6
Molecular Weight: 532.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)NC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC(CC)CC)cc5[nH]4)cc3)[nH]c2c1
Standard InChI: InChI=1S/C34H40N6/c1-5-27(6-2)37-33(35)25-15-13-23-17-29(39-31(23)19-25)21-9-11-22(12-10-21)30-18-24-14-16-26(20-32(24)40-30)34(36)38-28(7-3)8-4/h9-20,27-28,39-40H,5-8H2,1-4H3,(H2,35,37)(H2,36,38)
Standard InChI Key: SHHPPWPGLRBGCG-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: 532.74 | Molecular Weight (Monoisotopic): 532.3314 | AlogP: 8.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 103.34 | Molecular Species: BASE | HBA: 2 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.04 | CX LogP: 7.34 | CX LogD: 2.61 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.08 | Np Likeness Score: -0.35 |
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):