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3-Benzylureido-KKR-H ID: ALA492867
PubChem CID: 24971351
Max Phase: Preclinical
Molecular Formula: C26H45N9O4
Molecular Weight: 547.71
Molecule Type: Protein
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)NCc1ccccc1
Standard InChI: InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1
Standard InChI Key: SJEROJSJOCUVKE-FKBYEOEOSA-N
Molfile:
RDKit 2D
39 39 0 0 0 0 0 0 0 0999 V2000
-1.4169 -25.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 -25.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -26.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -25.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 -24.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -24.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -23.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -22.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -25.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 -24.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 -25.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -26.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 -27.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 -27.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 -28.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 -22.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -25.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 -26.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 -25.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -24.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 -24.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 -23.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -25.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 -25.8502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -24.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -25.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2696 -25.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 -25.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 -25.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6842 -26.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 -27.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 -26.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -22.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -25.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -29.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -22.9422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 -21.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -21.6989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -25.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 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
27 26 1 0
4 3 2 0
27 28 2 0
2 5 1 1
28 29 1 0
5 6 1 0
29 30 2 0
6 7 1 0
30 31 1 0
7 8 1 0
31 32 2 0
32 27 1 0
9 11 1 0
11 10 2 0
9 12 1 6
12 13 1 0
13 14 1 0
36 16 1 0
22 36 1 0
4 34 1 0
34 9 1 0
16 37 1 0
8 33 1 0
16 38 2 0
15 35 1 0
39 17 1 0
11 39 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 547.71Molecular Weight (Monoisotopic): 547.3595AlogP: -0.46#Rotatable Bonds: 20Polar Surface Area: 230.34Molecular Species: BASEHBA: 7HBD: 9#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 12#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.43CX Basic pKa: 11.93CX LogP: -1.94CX LogD: -9.04Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.04Np Likeness Score: 0.11
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 ]