ID: ALA1650565
Max Phase: Preclinical
Molecular Formula: C17H22N6O4S
Molecular Weight: 309.40
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Quinapyramine Sulfate
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(=N)c2ccc(Nc3cc(C)[n+](C)c(N)n3)cc2n1C.O=S(=O)([O-])O
Standard InChI: InChI=1S/C17H20N6.H2O4S/c1-10-7-14(18)13-6-5-12(9-15(13)22(10)3)20-16-8-11(2)23(4)17(19)21-16;1-5(2,3)4/h5-9H,1-4H3,(H3,18,19,20,21);(H2,1,2,3,4)
Standard InChI Key: LYZSIPLTVVBMHP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 309.40 | Molecular Weight (Monoisotopic): 309.1822 | AlogP: 1.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.60 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: -2.80 | CX LogD: -4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.73 |
| 1. Gillingwater K, Kumar A, Anbazhagan M, Boykin DW, Tidwell RR, Brun R.. (2009) In vivo investigations of selected diamidine compounds against Trypanosoma evansi using a mouse model., 53 (12): [PMID:19786604] [10.1128/aac.00422-09] |
Source(1):
