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SID29215362 ID: ALA520156
Cas Number: 81818-54-4
PubChem CID: 5280483
Product Number: M690854, Order Now?
Max Phase: Preclinical
Molecular Formula: C31H46O2
Molecular Weight: 450.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
Standard InChI Key: MBWXNTAXLNYFJB-LKUDQCMESA-N
Molfile:
RDKit 2D
33 34 0 0 0 0 0 0 0 0999 V2000
-3.5223 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 -7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 -7.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -5.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 -6.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -7.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -7.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -7.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -6.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -5.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 -5.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -8.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -5.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 -7.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 -7.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -7.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 -7.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -8.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 -7.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 -7.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -7.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 -8.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 -7.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 -7.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1846 -7.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9011 -7.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 -8.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6135 -7.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3300 -7.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0425 -7.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7589 -7.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0384 -8.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0
19 20 1 0
8 9 2 0
20 21 1 0
9 10 1 0
21 22 1 0
5 6 1 0
21 23 1 0
10 11 2 0
22 24 1 0
24 25 1 0
7 12 2 0
25 26 1 0
2 3 1 0
26 27 1 0
9 13 1 0
26 28 1 0
3 6 2 0
27 29 1 0
8 14 1 0
29 30 1 0
1 2 2 0
30 31 1 0
14 15 1 0
31 32 1 0
5 4 2 0
31 33 1 0
15 16 2 0
4 1 1 0
16 17 1 0
5 10 1 0
16 18 1 0
6 7 1 0
17 19 1 0
M END Associated Targets(Human) 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: 450.71Molecular Weight (Monoisotopic): 450.3498AlogP: 9.16#Rotatable Bonds: 14Polar Surface Area: 34.14Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 9.70CX LogD: 9.70Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.26Np Likeness Score: 1.27
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set, 3. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.. (2012) Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification., 40 (12): [PMID:22961681 ] [10.1124/dmd.112.047068 ]