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(1s,4s)-4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexanecarboxylic acid ID: ALA4800541
PubChem CID: 162676672
Max Phase: Preclinical
Molecular Formula: C23H23F3N2O3
Molecular Weight: 432.44
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
Standard InChI: InChI=1S/C23H23F3N2O3/c1-28-20-10-9-18(31-17-7-5-15(6-8-17)22(29)30)13-19(20)27-21(28)12-14-3-2-4-16(11-14)23(24,25)26/h2-4,9-11,13,15,17H,5-8,12H2,1H3,(H,29,30)/t15-,17+
Standard InChI Key: YBVNZHBGFAPTHG-WOVMCDHWSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
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33.7299 -25.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7272 -24.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0173 -24.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4382 -25.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1453 -25.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8562 -25.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5612 -25.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5643 -24.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8562 -24.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1450 -24.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2730 -24.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9797 -24.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.2749 -23.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3095 -25.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3126 -24.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5356 -24.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.0523 -25.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5307 -25.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.2351 -25.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8292 -24.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2431 -23.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8378 -23.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0198 -23.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6087 -23.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0164 -24.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2860 -23.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7915 -23.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3830 -23.0377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27.3828 -24.4531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
26.9714 -23.7398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15 1 1 0
1 2 2 0
2 3 1 0
3 4 2 0
4 16 1 0
2 5 1 0
6 5 1 1
6 7 1 0
6 11 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 1
12 13 1 0
12 14 2 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 2 0
19 15 1 0
18 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
17 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 432.44Molecular Weight (Monoisotopic): 432.1661AlogP: 5.21#Rotatable Bonds: 5Polar Surface Area: 64.35Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.20CX Basic pKa: 5.96CX LogP: 3.73CX LogD: 2.40Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.60Np Likeness Score: -0.99
References 1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T. (2021) Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors., 33 [PMID:33285268 ] [10.1016/j.bmcl.2020.127722 ]