| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160541
Max Phase: Preclinical
Molecular Formula: C15H23N7S2
Molecular Weight: 365.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CNC(=N)/N=C(/N)S)c(C)cc1CNC(=N)CC(=N)S
Standard InChI: InChI=1S/C15H23N7S2/c1-8-4-11(7-21-14(18)22-15(19)24)9(2)3-10(8)6-20-12(16)5-13(17)23/h3-4H,5-7H2,1-2H3,(H2,16,20)(H2,17,23)(H5,18,19,21,22,24)
Standard InChI Key: ZYYUJOQYDCDOIK-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1415 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: 365.53 | Molecular Weight (Monoisotopic): 365.1456 | AlogP: 1.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.99 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.44 | CX Basic pKa: 15.00 | CX LogP: 3.01 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.22 | Np Likeness Score: -0.37 |
References
| 1. Zolli-Juran M, Cechetto JD, Hartlen R, Daigle DM, Brown ED.. (2003) High throughput screening identifies novel inhibitors of Escherichia coli dihydrofolate reductase that are competitive with dihydrofolate., 13 (15): [PMID:12852950] [10.1016/s0960-894x(03)00480-3] |
Source
Source(1):