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-(7-Methoxynaphyl)propanoyl-KKR-H ID: ALA503904
PubChem CID: 44569064
Max Phase: Preclinical
Molecular Formula: C32H50N8O5
Molecular Weight: 626.80
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)cc2c1
Standard InChI: InChI=1S/C32H50N8O5/c1-21(23-12-11-22-13-14-26(45-2)19-24(22)18-23)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1
Standard InChI Key: JSZBMTWDSYJXIV-JZVZSRTGSA-N
Molfile:
RDKit 2D
45 46 0 0 0 0 0 0 0 0999 V2000
2.3665 -17.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -16.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -17.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -17.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -15.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -15.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -14.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5183 -14.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 -17.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -15.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -16.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 -17.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -18.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -19.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6612 -19.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7928 -13.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3682 -16.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0841 -17.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0841 -17.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3682 -15.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0841 -15.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0841 -14.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -16.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -17.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -15.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -17.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -16.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -15.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -15.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 -17.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 -16.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -15.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -15.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -15.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -16.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -17.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -13.3374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 -16.6457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6552 -20.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7985 -14.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0799 -12.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5158 -12.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6552 -17.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -17.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 -16.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 18 2 0
17 20 1 1
20 21 1 0
21 22 1 0
1 23 1 0
23 24 1 0
23 25 2 0
1 2 1 0
24 26 1 1
2 4 1 0
24 27 1 0
4 3 2 0
27 28 2 0
2 5 1 1
28 29 1 0
29 32 2 0
5 6 1 0
31 30 2 0
30 27 1 0
6 7 1 0
7 8 1 0
31 32 1 0
32 33 1 0
33 34 2 0
9 11 1 0
34 35 1 0
11 10 2 0
35 36 2 0
36 31 1 0
9 12 1 6
12 13 1 0
13 14 1 0
14 15 1 0
22 40 1 0
40 16 1 0
4 38 1 0
38 9 1 0
16 41 1 0
8 37 1 0
16 42 2 0
15 39 1 0
11 43 1 0
43 17 1 0
35 44 1 0
17 19 1 0
44 45 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: 626.80Molecular Weight (Monoisotopic): 626.3904AlogP: 1.13#Rotatable Bonds: 21Polar Surface Area: 227.54Molecular Species: BASEHBA: 8HBD: 8#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.26CX Basic pKa: 11.86CX LogP: -0.36CX LogD: -7.44Aromatic Rings: 2Heavy Atoms: 45QED Weighted: 0.04Np Likeness Score: 0.33
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 ]