| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650573
Max Phase: Preclinical
Molecular Formula: C19H18N6O
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DB211
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C(=N)N)ccc1-c1ccnc(-c2ccc(C(=N)N)cc2)n1
Standard InChI: InChI=1S/C19H18N6O/c1-26-16-10-13(18(22)23)6-7-14(16)15-8-9-24-19(25-15)12-4-2-11(3-5-12)17(20)21/h2-10H,1H3,(H3,20,21)(H3,22,23)
Standard InChI Key: NGOWUKNPFCFZGF-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: 346.39 | Molecular Weight (Monoisotopic): 346.1542 | AlogP: 2.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.75 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.23 | CX LogP: 2.26 | CX LogD: -2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.62 |
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):