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2-(benzyloxy)-1,2-diphenylethanone ID: ALA2086866
PubChem CID: 13806931
Max Phase: Preclinical
Molecular Formula: C21H18O2
Molecular Weight: 302.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1ccccc1)C(OCc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C21H18O2/c22-20(18-12-6-2-7-13-18)21(19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15,21H,16H2
Standard InChI Key: XVFXMRHAXWDKSU-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
-2.4974 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 0.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 -1.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -2.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
7 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
8 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 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: 302.37Molecular Weight (Monoisotopic): 302.1307AlogP: 4.83#Rotatable Bonds: 6Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.02CX LogD: 5.02Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: -0.43
References 1. Singh M, Schott JT, Leon MA, Granata RT, Dhah HK, Welles JA, Boyce MA, Oseni-Olalemi HS, Mordaunt CE, Vargas AJ, Patel NV, Maitra S.. (2012) Design, synthesis and identification of a new class of triarylmethyl amine compounds as inhibitors of apolipoprotein E production., 22 (19): [PMID:22959206 ] [10.1016/j.bmcl.2012.08.009 ]