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(E)-1-(4-chlorobenzyl)-5,6-dimethyl-N-((5-nitrofuran-2-yl)methylene)-1H-benzo[d]imidazol-2-amine ID: ALA2270726
PubChem CID: 15034565
Max Phase: Preclinical
Molecular Formula: C21H17ClN4O3
Molecular Weight: 408.85
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C
Standard InChI: InChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+
Standard InChI Key: DQIXWUPQUMGBJF-FOKLQQMPSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
1.7497 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -7.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 -7.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -7.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 -7.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -6.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9672 -6.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -6.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 -7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0037 -8.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7883 -7.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7882 -7.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0036 -6.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 -8.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2104 -8.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3705 -9.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -8.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -8.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7021 -9.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -10.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 -9.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -5.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -7.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -11.0358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 2 0
17 18 2 0
17 19 1 0
14 17 1 0
7 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
1 27 1 0
2 28 1 0
24 29 1 0
M CHG 2 17 1 19 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 408.85Molecular Weight (Monoisotopic): 408.0989AlogP: 5.61#Rotatable Bonds: 5Polar Surface Area: 86.46Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 2.94CX LogP: 6.49CX LogD: 6.49Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.24Np Likeness Score: -1.63
References 1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K. (1992) Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles, 56 (2): [10.1271/bbb.56.199 ]