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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

Alternative Forms

  1. Parent:

    ALA5206438

    ---

Associated Targets(non-human)

Plasma (6361 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 820.95Molecular Weight (Monoisotopic): 820.3584AlogP: 6.43#Rotatable Bonds: 17
Polar Surface Area: 158.65Molecular Species: BASEHBA: 11HBD: 1
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: 8.53CX LogP: 6.57CX LogD: 5.43
Aromatic 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]

Source