ID: ALA586115
Chembl Id: CHEMBL586115
Cas Number: 139337-61-4
PubChem CID: 456224
Max Phase: Preclinical
Molecular Formula: C9H7F3N4
Molecular Weight: 228.18
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-124259 | TCMDC-124259 | 139337-61-4|6-(trifluoromethyl)quinazoline-2,4-diamine|2,4-Quinazolinediamine, 6-(trifluoromethyl)-|TCMDC-124259|6-TRIFLUOROMETHYL-QUINAZOLINE-2,4-DIAMINE|nc00094221|6-Trifluoromethyl-quinazoline-2,4-d iamine|CHEMBL586115|DTXSID90161013|AKOS017550393
Canonical SMILES: Nc1nc(N)c2cc(C(F)(F)F)ccc2n1
Standard InChI: InChI=1S/C9H7F3N4/c10-9(11,12)4-1-2-6-5(3-4)7(13)16-8(14)15-6/h1-3H,(H4,13,14,15,16)
Standard InChI Key: MWOLOLRELISBGS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 228.18 | Molecular Weight (Monoisotopic): 228.0623 | AlogP: 1.81 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.92 | CX LogP: 1.92 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -1.24 |
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. He J, Qiao W, An Q, Yang T, Luo Y.. (2020) Dihydrofolate reductase inhibitors for use as antimicrobial agents., 195 [PMID:32298876] [10.1016/j.ejmech.2020.112268] |
Source(2):
