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ID: ALA3215876
Max Phase: Preclinical
Molecular Formula: C10H15Cl2N3O
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCC(NO)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C10H13N3O.2ClH/c11-5-10(13-14)8-6-12-9-4-2-1-3-7(8)9;;/h1-4,6,10,12-14H,5,11H2;2*1H
Standard InChI Key: LOJHKVAAYVKFEY-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
HCT-116 91556 Activities
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MRC5 9203 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus agalactiae 1777 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus mitis 390 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Klebsiella pneumoniae 43867 Activities
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Enterobacter cloacae 7976 Activities
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Serratia marcescens 3237 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Escherichia coli 133304 Activities
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Haemophilus influenzae 8812 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: 191.23 | Molecular Weight (Monoisotopic): 191.1059 | AlogP: 1.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.07 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 0.57 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.55 | Np Likeness Score: 0.06 |
References
| 1. Burchak ON, Pihive EL, Maigre L, Guinchard X, Bouhours P, Jolivalt C, Schneider D, Maurin M, Giglione C, Meinnel T, Paris JM, Denis JN.. (2011) Synthesis and evaluation of 1-(1H-indol-3-yl)ethanamine derivatives as new antibacterial agents., 19 (10): [PMID:21515059] [10.1016/j.bmc.2011.03.060] |
Source
Source(1):