| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272504
Max Phase: Preclinical
Molecular Formula: C16H17N7
Molecular Weight: 307.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2nc(CN3CCCc4ccccc43)cnc2n1
Standard InChI: InChI=1S/C16H17N7/c17-14-13-15(22-16(18)21-14)19-8-11(20-13)9-23-7-3-5-10-4-1-2-6-12(10)23/h1-2,4,6,8H,3,5,7,9H2,(H4,17,18,19,21,22)
Standard InChI Key: UIULKQHNCFVAJP-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium gallinaceum 527 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: 307.36 | Molecular Weight (Monoisotopic): 307.1545 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.00 |
References
| 1. Worth DF, Johnson J, Elslager EF, Werbel LM.. (1978) Folate antagonists. 10. Synthesis and antimalarial effects of 6-[[(aryl and aralkyl)amino]methyl]-2,4-pteridinediamines and -pteridinediamine 8-oxides., 21 (4): [PMID:349157] [10.1021/jm00202a003] |
Source
Source(1):