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ID: ALA4859955
Max Phase: Preclinical
Molecular Formula: C21H20N4
Molecular Weight: 328.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(-c2ccc(Cc3cccc(C(=N)N)c3)cc2)cc1
Standard InChI: InChI=1S/C21H20N4/c22-20(23)18-10-8-17(9-11-18)16-6-4-14(5-7-16)12-15-2-1-3-19(13-15)21(24)25/h1-11,13H,12H2,(H3,22,23)(H3,24,25)
Standard InChI Key: YJSHITKICMMMIB-UHFFFAOYSA-N
Associated Targets(Human)
HOXA9 DNA binding site 122 Activities
Associated Targets(non-human)
L6 7924 Activities
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Trypanosoma brucei rhodesiense 7991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 328.42 | Molecular Weight (Monoisotopic): 328.1688 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.74 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.81 | CX LogP: 3.55 | CX LogD: -1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -0.18 |
References
| 1. 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] |
| 2. Arafa RK, Ismail MA, Wenzler T, Brun R, Paul A, Wilson WD, Alakhdar AA, Boykin DW.. (2021) New antiparasitic flexible triaryl diamidines, their prodrugs and aza analogues: Synthesis, in vitro and in vivo biological evaluation, and molecular modelling studies., 222 [PMID:34146914] [10.1016/j.ejmech.2021.113625] |
Source
Source(1):