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ID: ALA3216973
Max Phase: Preclinical
Molecular Formula: C22H21Cl2N5
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)c1ccc(-c2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
Standard InChI: InChI=1S/C22H19N5.2ClH/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19;;/h1-12,27H,(H3,23,24)(H3,25,26);2*1H
Standard InChI Key: NMQYWHIJMARBHN-UHFFFAOYSA-N
Associated Targets(non-human)
L6 7924 Activities
Trypanosoma brucei rhodesiense 7991 Activities
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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: 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 |
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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: 353.43 | Molecular Weight (Monoisotopic): 353.1640 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.53 | Molecular Species: BASE | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.64 | CX LogP: 3.13 | CX LogD: -1.68 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.39 |
References
| 1. Farahat AA, Kumar A, Say M, Barghash Ael-D, Goda FE, Eisa HM, Wenzler T, Brun R, Liu Y, Mickelson L, Wilson WD, Boykin DW.. (2010) Synthesis, DNA binding, fluorescence measurements and antiparasitic activity of DAPI related diamidines., 18 (2): [PMID:20031421] [10.1016/j.bmc.2009.12.011] |
Source
Source(1):