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3-(benzylamino)-1-(4-chlorophenyl)-2,2-difluoro-3-phenylpropan-1-one ID: ALA4238315
PubChem CID: 145982734
Max Phase: Preclinical
Molecular Formula: C22H18ClF2NO
Molecular Weight: 385.84
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1ccc(Cl)cc1)C(F)(F)C(NCc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C22H18ClF2NO/c23-19-13-11-18(12-14-19)21(27)22(24,25)20(17-9-5-2-6-10-17)26-15-16-7-3-1-4-8-16/h1-14,20,26H,15H2
Standard InChI Key: CPQYYVZLOMJFSK-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
28.6471 -11.6801 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28.2426 -10.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8337 -11.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
25.4141 -10.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4129 -11.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1210 -12.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8306 -11.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8278 -10.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1192 -10.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7049 -12.2142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27.5340 -10.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5309 -9.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9494 -10.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6586 -10.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9463 -9.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6524 -9.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6494 -8.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3556 -8.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3529 -7.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6431 -6.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9346 -7.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9408 -8.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6586 -11.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3670 -12.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0741 -11.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0684 -10.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3594 -10.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
5 10 1 0
8 11 1 0
11 2 1 0
11 12 2 0
2 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
14 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 14 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: 385.84Molecular Weight (Monoisotopic): 385.1045AlogP: 5.69#Rotatable Bonds: 7Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 4.98CX LogP: 6.16CX LogD: 6.16Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.53Np Likeness Score: -0.91
References 1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA.. (2018) Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones., 28 (16): [PMID:29657102 ] [10.1016/j.bmcl.2018.04.003 ]