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ID: ALA4239593
Max Phase: Preclinical
Molecular Formula: C32H30N6
Molecular Weight: 498.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=N)c1ccc2cc(-c3ccc4cc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)ccc4c3)[nH]c2c1
Standard InChI: InChI=1S/C32H30N6/c1-37(2)31(33)25-11-9-23-15-27(35-29(23)17-25)21-7-5-20-14-22(8-6-19(20)13-21)28-16-24-10-12-26(18-30(24)36-28)32(34)38(3)4/h5-18,33-36H,1-4H3
Standard InChI Key: DPVQFIVPWJHUNW-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
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Properties
| Molecular Weight: 498.63 | Molecular Weight (Monoisotopic): 498.2532 | AlogP: 6.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.76 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.75 | CX LogP: 5.21 | CX LogD: 0.40 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.32 |
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):