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Phenylpropanoyl-KKR-H ID: ALA522523
PubChem CID: 24971354
Max Phase: Preclinical
Molecular Formula: C27H46N8O4
Molecular Weight: 546.72
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)CCc1ccccc1
Standard InChI: InChI=1S/C27H46N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
Standard InChI Key: JWBDWIPMULOSQP-VABKMULXSA-N
Molfile:
RDKit 2D
39 39 0 0 0 0 0 0 0 0999 V2000
10.2675 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5572 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5672 -1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2867 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9976 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9841 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6796 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6899 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1101 0.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8254 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 -0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8254 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5447 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2600 3.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9680 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6833 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6833 1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9680 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6833 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6833 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4026 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5353 4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1103 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8256 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8256 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1103 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8256 2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8256 3.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3949 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3920 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2547 4.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2550 1.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3973 -2.5317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5397 3.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8224 4.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2570 4.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3973 0.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9 10 1 0
10 12 1 0
12 11 2 0
10 13 1 1
13 14 1 0
14 15 1 0
15 16 1 0
17 19 1 0
19 18 2 0
17 20 1 6
20 21 1 0
21 22 1 0
22 23 1 0
25 27 1 0
27 26 2 0
25 28 1 1
28 29 1 0
29 30 1 0
3 4 2 0
9 31 1 0
8 7 1 0
31 32 2 0
31 7 1 0
8 6 1 0
4 5 1 0
2 3 1 0
5 6 2 0
6 1 1 0
1 2 2 0
36 24 1 0
30 36 1 0
34 17 1 0
12 34 1 0
24 37 1 0
16 33 1 0
24 38 2 0
23 35 1 0
19 39 1 0
39 25 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
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 546.72Molecular Weight (Monoisotopic): 546.3642AlogP: -0.21#Rotatable Bonds: 21Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.35CX Basic pKa: 11.90CX LogP: -1.28CX LogD: -8.37Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.04Np Likeness Score: 0.40
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 ]