| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650568
Max Phase: Preclinical
Molecular Formula: C22H18N4O
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DB1173
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc4ccc(C(=N)N)cc4c3)o2)cc1
Standard InChI: InChI=1S/C22H18N4O/c23-21(24)15-5-3-14(4-6-15)19-9-10-20(27-19)16-7-1-13-2-8-17(22(25)26)12-18(13)11-16/h1-12H,(H3,23,24)(H3,25,26)
Standard InChI Key: KEWJKDDWQUBRDE-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: 354.41 | Molecular Weight (Monoisotopic): 354.1481 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.88 | 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: 11.52 | CX LogP: 3.08 | CX LogD: -1.72 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.05 |
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):