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N-(2-(3-(7-methyl-6-phenyl-1H-benzo[d]imidazol-2-yl)benzylamino)ethyl)acetamide ID: ALA5176642
PubChem CID: 168275817
Max Phase: Preclinical
Molecular Formula: C25H26N4O
Molecular Weight: 398.51
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)c1
Standard InChI: InChI=1S/C25H26N4O/c1-17-22(20-8-4-3-5-9-20)11-12-23-24(17)29-25(28-23)21-10-6-7-19(15-21)16-26-13-14-27-18(2)30/h3-12,15,26H,13-14,16H2,1-2H3,(H,27,30)(H,28,29)
Standard InChI Key: IFFRTGIUJUFLGJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-3.3706 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 -0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 -1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 -2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -2.0415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -0.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 -2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8001 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 -0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5121 0.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 0.0544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 1.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 2.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
2 7 1 0
4 8 1 0
3 9 1 0
9 10 1 0
10 8 2 0
10 11 1 0
12 11 2 0
13 12 1 0
14 13 2 0
15 14 1 0
16 15 2 0
11 16 1 0
17 1 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
17 22 1 0
22 21 2 0
13 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 398.51Molecular Weight (Monoisotopic): 398.2107AlogP: 4.43#Rotatable Bonds: 7Polar Surface Area: 69.81Molecular Species: BASEHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.73CX Basic pKa: 8.68CX LogP: 4.03CX LogD: 2.72Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.40Np Likeness Score: -0.75
References 1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840 ] [10.1021/acs.jmedchem.2c00803 ]