| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1650566
Max Phase: Preclinical
Molecular Formula: C19H15N5O2
Molecular Weight: 345.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): DB828
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3nc4cc(C(=N)N)ccc4o3)o2)cc1
Standard InChI: InChI=1S/C19H15N5O2/c20-17(21)11-3-1-10(2-4-11)14-7-8-16(25-14)19-24-13-9-12(18(22)23)5-6-15(13)26-19/h1-9H,(H3,20,21)(H3,22,23)
Standard InChI Key: QGSDZVBDALDXMK-UHFFFAOYSA-N
Associated Targets(Human)
HOXA9 DNA binding site 122 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Trypanosoma evansi 198 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 345.36 | Molecular Weight (Monoisotopic): 345.1226 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.91 | 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: 11.22 | CX LogP: 1.81 | CX LogD: -2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: -0.77 |
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] |
| 2. Depauw S, Lambert M, Jambon S, Paul A, Peixoto P, Nhili R, Marongiu L, Figeac M, Dassi C, Paul-Constant C, Billoré B, Kumar A, Farahat AA, Ismail MA, Mineva E, Sweat DP, Stephens CE, Boykin DW, Wilson WD, David-Cordonnier MH.. (2019) Heterocyclic Diamidine DNA Ligands as HOXA9 Transcription Factor Inhibitors: Design, Molecular Evaluation, and Cellular Consequences in a HOXA9-Dependant Leukemia Cell Model., 62 (3.0): [PMID:30645099] [10.1021/acs.jmedchem.8b01448] |
Source
Source(1):