The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
2-Naphthoyl-KKR-H ID: ALA521985
PubChem CID: 24971344
Max Phase: Preclinical
Molecular Formula: C29H44N8O4
Molecular Weight: 568.72
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1
Standard InChI Key: VYVVOKKLVHYYQD-SDHOMARFSA-N
Molfile:
RDKit 2D
41 42 0 0 0 0 0 0 0 0999 V2000
-2.6920 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 -0.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 -2.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -0.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 2.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 -0.6919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -2.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6665 -2.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0394 -2.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 -1.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5 6 2 0
4 5 1 0
7 6 1 0
3 4 2 0
1 34 2 0
8 7 2 0
8 3 1 0
3 2 1 0
33 1 1 0
9 8 1 0
33 35 1 0
35 36 1 0
33 32 1 6
2 11 2 0
36 37 1 0
37 38 1 0
39 41 1 0
30 31 2 0
10 9 2 0
39 38 1 0
39 40 2 0
30 32 1 0
10 11 1 0
12 11 1 0
24 30 1 0
12 13 2 0
12 14 1 0
24 25 1 0
24 23 1 6
25 26 1 0
21 23 1 0
15 14 1 1
26 27 1 0
27 28 1 0
21 15 1 0
21 22 2 0
15 16 1 0
28 29 1 0
16 17 1 0
18 17 1 0
18 19 1 0
19 20 1 0
M END 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
Calculated Properties Molecular Weight: 568.72Molecular Weight (Monoisotopic): 568.3486AlogP: 0.63#Rotatable Bonds: 19Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.38CX Basic pKa: 11.91CX LogP: -0.71CX LogD: -7.81Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.05Np Likeness Score: 0.26
References 1. Stoermer MJ, Chappell KJ, Liebscher S, Jensen CM, Gan CH, Gupta PK, Xu WJ, Young PR, Fairlie DP.. (2008) Potent cationic inhibitors of West Nile virus NS2B/NS3 protease with serum stability, cell permeability and antiviral activity., 51 (18): [PMID:18729351 ] [10.1021/jm800503y ]