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Ethyl (6-nitro-1H-benzo[d]imidazol-2-yl)glycinate ID: ALA4782322
PubChem CID: 80162139
Max Phase: Preclinical
Molecular Formula: C11H12N4O4
Molecular Weight: 264.24
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
Standard InChI: InChI=1S/C11H12N4O4/c1-2-19-10(16)6-12-11-13-8-4-3-7(15(17)18)5-9(8)14-11/h3-5H,2,6H2,1H3,(H2,12,13,14)
Standard InChI Key: AOSVEWIIYOPNFF-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
25.8690 -20.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8678 -21.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5826 -22.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5809 -20.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2962 -20.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2964 -21.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0869 -21.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5752 -21.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0865 -20.5640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3994 -21.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.8140 -20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1537 -20.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4393 -20.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1535 -19.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6390 -20.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0488 -21.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0531 -19.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.8738 -21.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2857 -21.9548 0.0000 C 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 2 0
8 9 1 0
9 5 1 0
8 10 1 0
10 11 1 0
12 13 2 0
12 14 1 0
1 12 1 0
11 15 1 0
15 16 1 0
15 17 2 0
16 18 1 0
18 19 1 0
M CHG 2 12 1 14 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 264.24Molecular Weight (Monoisotopic): 264.0859AlogP: 1.45#Rotatable Bonds: 5Polar Surface Area: 110.15Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.75CX Basic pKa: 4.30CX LogP: 1.34CX LogD: 1.20Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.48Np Likeness Score: -1.61
References 1. Benchekroun M,Ermolenko L,Tran MQ,Vagneux A,Nedev H,Delehouzé C,Souab M,Baratte B,Josselin B,Iorga BI,Ruchaud S,Bach S,Al-Mourabit A. (2020) Discovery of simplified benzazole fragments derived from the marine benzosceptrin B as necroptosis inhibitors involving the receptor interacting protein Kinase-1., 201 [PMID:32659605 ] [10.1016/j.ejmech.2020.112337 ]