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N-[(1S)-5-Amino-1-cyano-pentyl]-2-[(1R)-1-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-3-methyl-benzimidazole-5-carboxamide ID: ALA3800020
PubChem CID: 127045985
Max Phase: Preclinical
Molecular Formula: C32H33N7O4
Molecular Weight: 579.66
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCCN)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
Standard InChI: InChI=1S/C32H33N7O4/c1-21(30-36-27-16-11-22(18-28(27)37(30)2)31(41)35-23(19-34)8-6-7-17-33)39-29(40)20-38(32(39)42)24-12-14-26(15-13-24)43-25-9-4-3-5-10-25/h3-5,9-16,18,21,23H,6-8,17,20,33H2,1-2H3,(H,35,41)/t21-,23+/m1/s1
Standard InChI Key: GSNODOXBWCXQGR-GGAORHGYSA-N
Molfile:
RDKit 2D
43 47 0 0 0 0 0 0 0 0999 V2000
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 2.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 0.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6051 2.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 3.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 2.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 1.3399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 3.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2492 2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5639 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5959 5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3132 5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9984 5.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 5.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9398 7.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2520 7.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2788 9.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9934 10.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6812 9.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6544 8.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 2.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1099 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5151 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8215 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1150 0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4214 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2344 2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2446 4.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4556 0.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 5 2 0
6 7 1 0
7 8 2 0
8 9 1 0
4 9 2 0
3 6 2 0
10 11 2 0
10 12 1 0
7 10 1 0
2 13 1 0
14 15 1 6
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
16 20 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
21 26 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
28 33 2 0
27 28 1 0
24 27 1 0
17 21 1 0
19 34 2 0
16 35 2 0
14 20 1 0
1 14 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
41 42 3 0
36 41 1 0
40 43 1 0
36 12 1 1
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
Calculated Properties Molecular Weight: 579.66Molecular Weight (Monoisotopic): 579.2594AlogP: 4.65#Rotatable Bonds: 11Polar Surface Area: 146.58Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.33CX Basic pKa: 10.20CX LogP: 3.08CX LogD: 0.47Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.19Np Likeness Score: -0.96
References 1. Teno N, Gohda K, Yamashita Y, Otsubo T, Yamaguchi M, Wanaka K, Tsuda Y.. (2016) Plasmin inhibitors with hydrophobic amino acid-based linker between hydantoin moiety and benzimidazole scaffold enhance inhibitory activity., 26 (9): [PMID:27009905 ] [10.1016/j.bmcl.2016.03.047 ]