| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789203
Max Phase: Preclinical
Molecular Formula: C14H12BrN5O
Molecular Weight: 346.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nnnc2Nc2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C14H12BrN5O/c1-21-13-8-6-12(7-9-13)20-14(17-18-19-20)16-11-4-2-10(15)3-5-11/h2-9H,1H3,(H,16,17,19)
Standard InChI Key: ATCXHWLLJKSCGW-UHFFFAOYSA-N
Associated Targets(Human)
HaCaT 4069 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caco-2 12174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mycobacterium intracellulare 1532 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium avium 4587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium kansasii 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium scrofulaceum 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium fortuitum 1335 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium xenopi 84 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus epidermidis 22802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus vulgaris 5823 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
V79 1637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: 11.08 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.95 |
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):