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1,2,4-tribromo-3-(2,5-dibromo-3,4-dimethoxybenzyl)-5,6-dimethoxybenzene ID: ALA2042368
PubChem CID: 70692438
Max Phase: Preclinical
Molecular Formula: C17H15Br5O4
Molecular Weight: 682.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
Standard InChI: InChI=1S/C17H15Br5O4/c1-23-14-9(18)6-7(10(19)15(14)24-2)5-8-11(20)13(22)17(26-4)16(25-3)12(8)21/h6H,5H2,1-4H3
Standard InChI Key: RBBCOIXYLPMIEQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
1.4747 -3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -4.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9048 -3.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -3.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -2.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6148 -2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -3.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 -4.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7597 -3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 -3.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -1.7965 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -2.6220 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 -4.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 -5.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 -5.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 -4.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 -2.5955 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -3.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -5.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -5.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 -5.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -4.2726 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 -4.6708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
6 14 1 0
1 15 1 0
2 16 1 0
3 17 1 0
10 18 1 0
11 19 1 0
12 20 1 0
16 21 1 0
17 22 1 0
18 23 1 0
19 24 1 0
4 25 1 0
1 2 2 0
9 26 1 0
M END Associated Targets(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: 682.82Molecular Weight (Monoisotopic): 677.6887AlogP: 7.12#Rotatable Bonds: 6Polar Surface Area: 36.92Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 7.28CX LogD: 7.28Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.30Np Likeness Score: 0.58
References 1. Balaydın HT, Şentürk M, Göksu S, Menzek A.. (2012) Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B., 54 [PMID:22687439 ] [10.1016/j.ejmech.2012.05.025 ]