| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282810
Max Phase: Preclinical
Molecular Formula: C24H24N6
Molecular Weight: 396.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(N2CCN(c3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
Standard InChI: InChI=1S/C24H24N6/c25-23(26)17-5-9-19(10-6-17)29-13-15-30(16-14-29)20-11-7-18(8-12-20)24-27-21-3-1-2-4-22(21)28-24/h1-12H,13-16H2,(H3,25,26)(H,27,28)
Standard InChI Key: NAPYBSALMGTHHY-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1239 Activities
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: 396.50 | Molecular Weight (Monoisotopic): 396.2062 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.03 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 12.56 | CX LogP: 3.03 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.90 |
References
| 1. Kiani YS, Kalsoom S, Riaz N. (2013) In silico ligand-based pharmacophore model generation for the identification of novel Pneumocystis carinii DHFR inhibitors, 22 (2): [10.1007/s00044-012-0082-2] |
Source
Source(1):