Methyl 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: ALA4175741

Chembl Id: CHEMBL4175741

PubChem CID: 145974535

Max Phase: Preclinical

Molecular Formula: C32H32N4O7

Molecular Weight: 584.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C23c4cc5c(cc4CCN2Cc2c(ccc(OC)c2OC)C13)OCO5

Standard InChI:  InChI=1S/C32H32N4O7/c1-18-27(30(37)41-4)28-21-10-11-24(39-2)29(40-3)22(21)16-35-13-12-19-14-25-26(43-17-42-25)15-23(19)32(28,35)36(18)34-31(38)33-20-8-6-5-7-9-20/h5-11,14-15,28H,12-13,16-17H2,1-4H3,(H2,33,34,38)

Standard InChI Key:  AHOMVWXTHYBEIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175741

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Molecule Features

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

Calculated Properties

Molecular Weight: 584.63

Molecular Weight (Monoisotopic): 584.2271

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 110.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.76

CX Basic pKa: 1.61

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.43

Np Likeness Score: 0.07

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

Source(1):

• Scientific Literature