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1-methyl-2-nitro-5-(2-nitrohex-1-enyl)-1H-imidazole
ID: ALA3247271
Cas Number: 67292-89-1
PubChem CID: 6437104
Max Phase: Preclinical
Molecular Formula: C10H14N4O4
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCC/C(=C\c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H14N4O4/c1-3-4-5-8(13(15)16)6-9-7-11-10(12(9)2)14(17)18/h6-7H,3-5H2,1-2H3/b8-6+
Standard InChI Key: VNDAPXAHSWGLCJ-SOFGYWHQSA-N
Molfile:
RDKit 2D
18 18 0 0 0 0 0 0 0 0999 V2000
10.8278 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9177 -4.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4735 -6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4859 -5.4949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4008 -4.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5653 -4.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1600 -5.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9441 -5.2835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1036 -6.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0902 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0932 -5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6731 -5.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 -6.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9840 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -4.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7506 -3.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7928 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -2.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 2 2 0
8 6 2 0
1 11 1 0
1 4 1 0
10 1 2 0
4 7 1 0
2 10 1 0
4 3 1 0
7 8 1 0
11 5 2 0
8 9 1 0
5 12 1 0
12 13 2 0
12 14 1 0
5 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
M CHG 4 8 1 9 -1 12 1 14 -1
M END
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 254.25 | Molecular Weight (Monoisotopic): 254.1015 | AlogP: 2.14 | #Rotatable Bonds: 6 |
Polar Surface Area: 104.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: -0.42 |
References
1. Cavalleri B, Volpe G, Arioli V.. (1977) Synthesis and biological activity of some vinyl-substituted 2-nitroimidazoles., 20 (5): [PMID:16132] [10.1021/jm00215a007] |