| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650575
Max Phase: Preclinical
Molecular Formula: C19H17N5
Molecular Weight: 315.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DB1044
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(N)c1ccc(-c2cccc(-c3ccc(C(=N)N)cc3)n2)cc1
Standard InChI: InChI=1S/C19H17N5/c20-18(21)14-8-4-12(5-9-14)16-2-1-3-17(24-16)13-6-10-15(11-7-13)19(22)23/h1-11H,(H3,20,21)(H3,22,23)
Standard InChI Key: WHCNDAOEGPLGIM-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma evansi 198 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: 315.38 | Molecular Weight (Monoisotopic): 315.1484 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.63 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.51 | CX LogP: 2.66 | CX LogD: -2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.39 |
References
| 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
Source(1):