| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228488
Max Phase: Preclinical
Molecular Formula: C18H23N5OS
Molecular Weight: 357.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(Sc2cccc(OC)c2)c(C)c2c(N)nc(N)nc21
Standard InChI: InChI=1S/C18H23N5OS/c1-4-5-9-23-16-14(15(19)21-18(20)22-16)11(2)17(23)25-13-8-6-7-12(10-13)24-3/h6-8,10H,4-5,9H2,1-3H3,(H4,19,20,21,22)
Standard InChI Key: HDNKCXNGZLCJHM-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 357.48 | Molecular Weight (Monoisotopic): 357.1623 | AlogP: 3.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 4.31 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.03 |
References
| 1. Shah K, Lin X, Queener SF, Cody V, Pace J, Gangjee A.. (2018) Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents., 26 (9): [PMID:29691153] [10.1016/j.bmc.2018.04.032] |
Source
Source(1):