| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1234147
Max Phase: Preclinical
Molecular Formula: C21H18N6
Molecular Weight: 354.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1cccc(-c2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)c1
Standard InChI: InChI=1S/C21H18N6/c22-19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)21-26-17-9-8-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Standard InChI Key: JTEAXLWMBHFLPI-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 |
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Associated Targets(non-human)
Trypanosoma evansi 198 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 354.42 | Molecular Weight (Monoisotopic): 354.1593 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.42 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 11.19 | CX LogP: 2.12 | CX LogD: -2.00 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.79 |
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):