| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA583184
Max Phase: Preclinical
Molecular Formula: C21H20N4O2
Molecular Weight: 360.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccccc2)cc([C@H](O)C#Cc2c(C)nc(N)nc2N)c1
Standard InChI: InChI=1S/C21H20N4O2/c1-13-18(20(22)25-21(23)24-13)8-9-19(26)16-10-15(11-17(12-16)27-2)14-6-4-3-5-7-14/h3-7,10-12,19,26H,1-2H3,(H4,22,23,24,25)/t19-/m1/s1
Standard InChI Key: CUFQCEGEFHGSHJ-LJQANCHMSA-N
Associated Targets(non-human)
Dihydrofolate reductase 308 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: 360.42 | Molecular Weight (Monoisotopic): 360.1586 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 7.28 | CX LogP: 2.78 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -0.37 |
References
| 1. Paulsen JL, Liu J, Bolstad DB, Smith AE, Priestley ND, Wright DL, Anderson AC.. (2009) In vitro biological activity and structural analysis of 2,4-diamino-5-(2'-arylpropargyl)pyrimidine inhibitors of Candida albicans., 17 (14): [PMID:19560363] [10.1016/j.bmc.2009.06.021] |
Source
Source(1):