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5-chloro-6-(3-chlorophenylamino)-2-(pyridin-4-yl)-1H-benzo[d]imidazole-4,7-dione ID: ALA515513
PubChem CID: 44588036
Max Phase: Preclinical
Molecular Formula: C18H10Cl2N4O2
Molecular Weight: 385.21
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2[nH]c(-c3ccncc3)nc21
Standard InChI: InChI=1S/C18H10Cl2N4O2/c19-10-2-1-3-11(8-10)22-13-12(20)16(25)14-15(17(13)26)24-18(23-14)9-4-6-21-7-5-9/h1-8,22H,(H,23,24)
Standard InChI Key: MWCLNRRRGRPIQH-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
4.3133 -10.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 -10.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0278 -9.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -8.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -8.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -11.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -10.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -9.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -9.1332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -9.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -10.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -9.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 -10.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -10.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -9.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -9.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 -9.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -8.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 -9.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1712 -8.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8857 -9.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8857 -10.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1712 -10.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 -10.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -10.6257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1712 -11.4507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12 13 2 0
1 6 2 0
13 14 1 0
7 8 2 0
14 15 2 0
7 1 1 0
15 16 1 0
1 2 1 0
16 17 2 0
17 12 1 0
10 12 1 0
2 3 2 0
3 18 1 0
3 4 1 0
18 19 1 0
19 20 2 0
8 9 1 0
20 21 1 0
9 10 1 0
21 22 2 0
10 11 2 0
22 23 1 0
11 7 1 0
23 24 2 0
24 19 1 0
4 5 2 0
2 25 1 0
8 4 1 0
23 26 1 0
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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 385.21Molecular Weight (Monoisotopic): 384.0181AlogP: 4.07#Rotatable Bonds: 3Polar Surface Area: 87.74Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.40CX Basic pKa: 4.13CX LogP: 2.40CX LogD: 1.70Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -1.02
References 1. Ryu CK, Lee Y, Park SG, You HJ, Lee RY, Lee SY, Choi S.. (2008) 3D-QSAR studies of heterocyclic quinones with inhibitory activity on vascular smooth muscle cell proliferation using pharmacophore-based alignment., 16 (22): [PMID:18930405 ] [10.1016/j.bmc.2008.09.062 ] 2. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY.. (2018) Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro., 28 (14): [PMID:29866517 ] [10.1016/j.bmcl.2018.05.046 ]