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1-(4-(3-(4-methoxyphenyl)acryloyl)piperazin-1-yl)-6,6-diphenylhexan-1-one ID: ALA1087275
PubChem CID: 46880113
Max Phase: Preclinical
Molecular Formula: C32H36N2O3
Molecular Weight: 496.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+
Standard InChI Key: IZKYUKHROWESFM-DYTRJAOYSA-N
Molfile:
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
-0.3484 -20.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 -21.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -21.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -21.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -20.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -19.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -19.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -20.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -21.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -21.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 -21.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 -21.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6501 -21.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3661 -21.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 -21.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 -20.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 -20.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0852 -19.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 -18.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 -19.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 -20.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 -22.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 -22.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -21.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -21.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 -22.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 -20.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -20.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -20.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -20.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 -21.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -21.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -21.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 -21.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -21.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 -19.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 9 1 0
18 19 2 0
2 3 1 0
19 20 1 0
9 10 1 0
20 21 2 0
21 16 1 0
3 4 1 0
15 22 2 0
10 11 1 0
22 23 1 0
4 5 1 0
23 24 2 0
11 12 1 0
24 25 1 0
5 6 1 0
25 26 2 0
26 15 1 0
12 13 1 0
9 27 2 0
8 28 2 0
13 14 1 0
28 29 1 0
1 7 1 0
29 30 2 0
14 15 1 0
30 31 1 0
1 2 1 0
31 32 2 0
14 16 1 0
32 33 1 0
7 8 1 0
33 34 2 0
34 29 1 0
16 17 2 0
32 35 1 0
1 6 1 0
35 36 1 0
17 18 1 0
7 37 2 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
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: 496.65Molecular Weight (Monoisotopic): 496.2726AlogP: 5.77#Rotatable Bonds: 10Polar Surface Area: 49.85Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.73CX LogD: 5.73Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: -0.29
References 1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP.. (2009) Scaffold-based design and synthesis of potent N-type calcium channel blockers., 19 (22): [PMID:19815411 ] [10.1016/j.bmcl.2009.09.008 ]