| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3234323
Max Phase: Preclinical
Molecular Formula: C22H23N5
Molecular Weight: 357.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)nc1
Standard InChI: InChI=1S/C22H23N5/c1-4-19-18(21(23)27-22(24)26-19)11-7-15(3)17-10-12-20(25-13-17)16-8-5-14(2)6-9-16/h5-6,8-10,12-13,15H,4H2,1-3H3,(H4,23,24,26,27)
Standard InChI Key: FYUXYDHCNIKHKD-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
MCF10 107 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dihydrofolate reductase 308 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 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: 357.46 | Molecular Weight (Monoisotopic): 357.1953 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 4.68 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.81 |
References
| 1. G-Dayanandan N, Paulsen JL, Viswanathan K, Keshipeddy S, Lombardo MN, Zhou W, Lamb KM, Sochia AE, Alverson JB, Priestley ND, Wright DL, Anderson AC.. (2014) Propargyl-linked antifolates are dual inhibitors of Candida albicans and Candida glabrata., 57 (6): [PMID:24568657] [10.1021/jm401916j] |
Source
Source(1):