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ethyl 3-(N-[2-(2-benzyloxy-2-oxo-ethyl)-1-[[4-[N'-(2-benzyloxy-2-oxo-ethyl)carbamimidoyl]phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carbonyl]anilino)propanoate ID: ALA5206438
PubChem CID: 168297842
Max Phase: Preclinical
Molecular Formula: C48H48N6O7
Molecular Weight: 820.95
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc1n2CCN(CC(=O)OCc2ccccc2)C1Cc1ccc(/C(N)=N/CC(=O)OCc2ccccc2)cc1)c1ccccc1
Standard InChI: InChI=1S/C48H48N6O7/c1-2-59-43(55)24-25-53(39-16-10-5-11-17-39)48(58)38-22-23-41-40(29-38)51-47-42(52(26-27-54(41)47)31-45(57)61-33-36-14-8-4-9-15-36)28-34-18-20-37(21-19-34)46(49)50-30-44(56)60-32-35-12-6-3-7-13-35/h3-23,29,42H,2,24-28,30-33H2,1H3,(H2,49,50)
Standard InChI Key: NYROOWXUAUCTIX-UHFFFAOYSA-N
Molfile:
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M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 820.95Molecular Weight (Monoisotopic): 820.3584AlogP: 6.43#Rotatable Bonds: 17Polar Surface Area: 158.65Molecular Species: BASEHBA: 11HBD: 1#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: ┄CX Basic pKa: 8.53CX LogP: 6.57CX LogD: 5.43Aromatic Rings: 6Heavy Atoms: 61QED Weighted: 0.05Np Likeness Score: -0.84
References 1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y.. (2022) Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs., 228 [PMID:34902735 ] [10.1016/j.ejmech.2021.114035 ]