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ID: ALA4755279
Max Phase: Preclinical
Molecular Formula: C14H12BrN5O
Molecular Weight: 346.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnnc2Nc2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C14H12BrN5O/c1-21-13-7-5-12(6-8-13)20-14(17-18-19-20)16-11-4-2-3-10(15)9-11/h2-9H,1H3,(H,16,17,19)
Standard InChI Key: LQTKPIJSBIBDLM-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT 4069 Activities
A549 127892 Activities
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Caco-2 12174 Activities
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Associated Targets(non-human)
Mycobacterium intracellulare 1532 Activities
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Mycobacterium tuberculosis 203094 Activities
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Escherichia coli 133304 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium scrofulaceum 69 Activities
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Mycolicibacterium fortuitum 1335 Activities
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Mycobacterium xenopi 84 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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V79 1637 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 346.19 | Molecular Weight (Monoisotopic): 345.0225 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -2.06 |
References
| 1. Szulczyk D,Bielenica A,Głogowska A,Augustynowicz-Kopeć E,Dobrowolski M,Roszkowski P,Stępień K,Chrzanowska A,Struga M. (2020) Development of (4-methoxyphenyl)-1H-tetrazol-5-amine regioisomers as a new class of selective antitubercular agents., 186 [PMID:31753514] [10.1016/j.ejmech.2019.111882] |
Source
Source(1):