Anilino 15-[(anilinocarbonyl)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: ALA4168549

Chembl Id: CHEMBL4168549

PubChem CID: 145954126

Max Phase: Preclinical

Molecular Formula: C37H35N5O6

Molecular Weight: 645.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C13C2C(C(=O)Nc1ccccc1)=C(C)N3NC(=O)Nc1ccccc1)OCO4

Standard InChI:  InChI=1S/C37H35N5O6/c1-22-32(35(43)38-24-10-6-4-7-11-24)33-26-14-15-29(45-2)34(46-3)27(26)20-41-17-16-23-18-30-31(48-21-47-30)19-28(23)37(33,41)42(22)40-36(44)39-25-12-8-5-9-13-25/h4-15,18-19,33H,16-17,20-21H2,1-3H3,(H,38,43)(H2,39,40,44)

Standard InChI Key:  HTJDMGORAUKYCA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4168549

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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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 645.72Molecular Weight (Monoisotopic): 645.2587AlogP: 5.71#Rotatable Bonds: 6
Polar Surface Area: 113.63Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.74CX Basic pKa: 2.20CX LogP: 4.89CX LogD: 4.89
Aromatic Rings: 4Heavy Atoms: 48QED Weighted: 0.24Np Likeness Score: -0.06

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