| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3754514
Max Phase: Preclinical
Molecular Formula: C18H15N3O2
Molecular Weight: 305.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2c(-c3cccc4ccccc34)c[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C18H15N3O2/c1-20-16-15(17(22)21(2)18(20)23)14(10-19-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-10,19H,1-2H3
Standard InChI Key: ZTGDEVMNYIMYSS-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Pseudomonas aeruginosa 123386 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 |
|---|
Bacillus mycoides 84 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 305.34 | Molecular Weight (Monoisotopic): 305.1164 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.47 |
References
| 1. Saikia L, Roudragouda P, Thakur AJ.. (2016) A one pot, two-step synthesis of 5-arylpyrrolo[2,3-d]pyrimidines and screening of their preliminary antibacterial properties., 26 (3): [PMID:26739778] [10.1016/j.bmcl.2015.12.047] |
Source
Source(1):