Ethyl 15-[(tert-butoxycarbonyl)amino]-9,10-dimethoxy-14-methyl-5,6,12b,15-tetrahydro-8H-[1,3]dioxo[4,5-g]pyrrolo[2',3':3,4]isoquino[3,2-a]isoquinoline-13-carboxylate

ID: ALA4172332

PubChem CID: 145950962

Max Phase: Preclinical

Molecular Formula: C31H37N3O8

Molecular Weight: 579.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N(NC(=O)OC(C)(C)C)C23c4cc5c(cc4CCN2Cc2c(ccc(OC)c2OC)C13)OCO5

Standard InChI:  InChI=1S/C31H37N3O8/c1-8-39-28(35)25-17(2)34(32-29(36)42-30(3,4)5)31-21-14-24-23(40-16-41-24)13-18(21)11-12-33(31)15-20-19(26(25)31)9-10-22(37-6)27(20)38-7/h9-10,13-14,26H,8,11-12,15-16H2,1-7H3,(H,32,36)

Standard InChI Key:  MWDRPPQCFBSSPE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4172332

    ---

Associated Targets(Human)

NCTC-2544 (81 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

DNA (609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 579.65Molecular Weight (Monoisotopic): 579.2581AlogP: 4.33#Rotatable Bonds: 5
Polar Surface Area: 108.03Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.14CX Basic pKa: 1.52CX LogP: 3.96CX LogD: 3.96
Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.51Np Likeness Score: 0.25

References

1. Mari G, Catalani S, Antonini E, De Crescentini L, Mantellini F, Santeusanio S, Lombardi P, Amicucci A, Battistelli S, Benedetti S, Palma F..  (2018)  Synthesis and biological evaluation of novel heteroring-annulated pyrrolino-tetrahydroberberine analogues as antioxidant agents.,  26  (18): [PMID:30196978] [10.1016/j.bmc.2018.08.038]

Source