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Phenylacetyl-KKR-H ID: ALA522355
PubChem CID: 24971347
Max Phase: Preclinical
Molecular Formula: C26H44N8O4
Molecular Weight: 532.69
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)Cc1ccccc1
Standard InChI: InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
Standard InChI Key: ZMSTVGUFIJRBJG-FKBYEOEOSA-N
Molfile:
RDKit 2D
38 38 0 0 0 0 0 0 0 0999 V2000
-1.8585 -9.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -8.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -10.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -9.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 -8.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -7.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -6.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -8.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -8.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -10.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 -11.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -11.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -5.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -8.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -10.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -9.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 -8.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -7.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -6.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 -8.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -9.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 -8.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -8.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -8.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7183 -7.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 -8.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 -9.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -5.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -8.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 -12.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -6.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -5.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2907 -5.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 -9.2572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0
14 15 1 0
17 19 1 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 0
2 4 1 0
26 27 2 0
4 3 2 0
27 28 1 0
2 5 1 1
28 29 2 0
5 6 1 0
29 30 1 0
6 7 1 0
30 31 2 0
31 26 1 0
7 8 1 0
9 11 1 0
11 10 2 0
9 12 1 6
12 13 1 0
35 16 1 0
22 35 1 0
4 33 1 0
33 9 1 0
16 36 1 0
8 32 1 0
16 37 2 0
15 34 1 0
38 17 1 0
11 38 1 0
M END Associated Targets(Human) 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: 532.69Molecular Weight (Monoisotopic): 532.3486AlogP: -0.60#Rotatable Bonds: 20Polar Surface Area: 218.31Molecular Species: BASEHBA: 7HBD: 8#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 11#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.30CX Basic pKa: 11.88CX LogP: -1.73CX LogD: -8.82Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.05Np Likeness Score: 0.31
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 ] 2. Timiri AK, Sinha BN, Jayaprakash V.. (2016) Progress and prospects on DENV protease inhibitors., 117 [PMID:27092412 ] [10.1016/j.ejmech.2016.04.008 ]