| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650579
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DB1283
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)nc1
Standard InChI: InChI=1S/C16H14N6O/c17-15(18)10-2-3-11(21-8-10)14-6-5-13(23-14)9-1-4-12(16(19)20)22-7-9/h1-8H,(H3,17,18)(H3,19,20)
Standard InChI Key: WSEZUZSOMAOMKF-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: 306.33 | Molecular Weight (Monoisotopic): 306.1229 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.66 | 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: 9.98 | CX LogP: 0.43 | CX LogD: -2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.74 |
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):