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ID: ALA4787039
Max Phase: Preclinical
Molecular Formula: C22H29Cl2N5O
Molecular Weight: 377.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccc(-c2nc3cc(C4=NCCN4)ccc3[nH]2)cc1.Cl.Cl
Standard InChI: InChI=1S/C22H27N5O.2ClH/c1-3-27(4-2)13-14-28-18-8-5-16(6-9-18)22-25-19-10-7-17(15-20(19)26-22)21-23-11-12-24-21;;/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)(H,25,26);2*1H
Standard InChI Key: KQJYSXPRZQAQLU-UHFFFAOYSA-N
Associated Targets(Human)
RNA 17 Activities
dsDNA 365 Activities
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Associated Targets(non-human)
Trypanosoma brucei brucei 13300 Activities
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Calf thymus DNA 4845 Activities
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L6 7924 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
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Properties
| Molecular Weight: 377.49 | Molecular Weight (Monoisotopic): 377.2216 | AlogP: 3.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.54 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 9.43 | CX LogP: 3.11 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.19 |
References
| 1. Popov AB,Krstulović L,Koštrun S,Jelić D,Bokulić A,Stojković MR,Zonjić I,Taylor MC,Kelly JM,Bajić M,Raić-Malić S. (2020) Design, synthesis, antitrypanosomal activity, DNA/RNA binding and in vitro ADME profiling of novel imidazoline-substituted 2-arylbenzimidazoles., 207 [PMID:32927230] [10.1016/j.ejmech.2020.112802] |
Source
Source(1):