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2'-(4-Ethoxy-3-iodo-phenyl)-5-(4-methyl-piperazin-1-yl)-1H,1'H-[2,5']bibenzoimidazolyl ID: ALA145063
PubChem CID: 10793308
Max Phase: Preclinical
Molecular Formula: C27H27IN6O
Molecular Weight: 578.46
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1I
Standard InChI: InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)
Standard InChI Key: UZLHHXZKHRNPOE-UHFFFAOYSA-N
Molfile:
RDKit 2D
35 40 0 0 0 0 0 0 0 0999 V2000
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7.0375 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2083 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1667 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2167 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4417 -4.1917 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
9.8750 -3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4542 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1667 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 2 0
3 1 2 0
4 8 1 0
5 1 1 0
6 11 1 0
7 3 1 0
8 16 1 0
9 15 1 0
10 5 1 0
11 23 1 0
12 7 1 0
13 1 1 0
14 2 1 0
15 12 2 0
16 13 2 0
17 29 1 0
18 14 2 0
19 18 1 0
20 28 1 0
21 9 1 0
22 9 1 0
23 26 2 0
24 10 1 0
25 24 2 0
26 13 1 0
27 14 1 0
28 27 2 0
29 22 1 0
30 21 1 0
31 19 1 0
32 20 1 0
33 17 1 0
34 32 1 0
35 34 1 0
10 7 2 0
8 11 2 0
15 25 1 0
2 6 1 0
17 30 1 0
19 20 2 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: 578.46Molecular Weight (Monoisotopic): 578.1291AlogP: 5.53#Rotatable Bonds: 5Polar Surface Area: 73.07Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.25CX Basic pKa: 7.86CX LogP: 5.68CX LogD: 5.06Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.27Np Likeness Score: -1.07
References 1. Harapanhalli RS, McLaughlin LW, Howell RW, Rao DV, Adelstein SJ, Kassis AI.. (1996) [125I/127I]iodoHoechst 33342: synthesis, DNA binding, and biodistribution., 39 (24): [PMID:8941394 ] [10.1021/jm9602672 ]