| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282297
Max Phase: Preclinical
Molecular Formula: C17H12BrN5O
Molecular Weight: 382.22
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(nc(-c3ccc(Br)cc3)n2-c2ccccc2)c(=O)[nH]1
Standard InChI: InChI=1S/C17H12BrN5O/c18-11-8-6-10(7-9-11)14-20-13-15(21-17(19)22-16(13)24)23(14)12-4-2-1-3-5-12/h1-9H,(H3,19,21,22,24)
Standard InChI Key: AMCLNWXXISCVFD-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 382.22 | Molecular Weight (Monoisotopic): 381.0225 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.00 |
References
| 1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations., 208 [PMID:32949964] [10.1016/j.ejmech.2020.112792] |
Source
Source(1):