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ID: ALA506092
PubChem CID: 24971348
Max Phase: Preclinical
Molecular Formula: C32H48N8O4
Molecular Weight: 608.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C32H48N8O4/c33-18-6-4-12-27(39-29(42)21-23-14-16-25(17-15-23)24-9-2-1-3-10-24)31(44)40-28(13-5-7-19-34)30(43)38-26(22-41)11-8-20-37-32(35)36/h1-3,9-10,14-17,22,26-28H,4-8,11-13,18-21,33-34H2,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t26-,27-,28-/m0/s1
Standard InChI Key: CZRQOVSWQHBFTO-KCHLEUMXSA-N
Molfile:
RDKit 2D 44 45 0 0 0 0 0 0 0 0999 V2000 13.4915 -8.4658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2074 -8.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9274 -9.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9274 -8.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2074 -7.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9274 -6.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9274 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6433 -5.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3504 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -7.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -8.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3504 -9.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -9.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0663 -10.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7863 -10.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9178 -4.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4933 -8.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -9.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -8.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4933 -7.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -6.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2091 -5.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7756 -8.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0626 -8.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7727 -7.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3466 -8.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3467 -7.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6317 -6.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9232 -8.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6389 -8.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -6.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 -6.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7715 -6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 -6.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 -7.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6373 -4.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6374 -8.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7803 -11.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9235 -5.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2048 -4.3197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6407 -4.3197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7803 -8.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 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 32 33 2 0 33 34 1 0 9 11 1 0 34 35 2 0 11 10 2 0 35 36 1 0 9 12 1 6 36 37 2 0 37 32 1 0 29 32 1 0 12 13 1 0 13 14 1 0 14 15 1 0 22 41 1 0 41 16 1 0 4 39 1 0 39 9 1 0 16 42 1 0 8 38 1 0 16 43 2 0 15 40 1 0 44 17 1 0 11 44 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 608.79 | Molecular Weight (Monoisotopic): 608.3799 | AlogP: 1.07 | #Rotatable Bonds: 21 |
Polar Surface Area: 218.31 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 12.34 | CX Basic pKa: 11.89 | CX LogP: -0.08 | CX LogD: -7.17 |
Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.04 | Np Likeness Score: 0.23 |
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. da Silva-Júnior EF, de Araújo-Júnior JX.. (2019) Peptide derivatives as inhibitors of NS2B-NS3 protease from Dengue, West Nile, and Zika flaviviruses., 27 (18): [PMID:31351847] [10.1016/j.bmc.2019.07.038] |
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