1,2-Methylenedioxy-8-(2-m-methoxylphenyl-2-oxoethoxy)-9-methoxycycloberberine bromide

ID: ALA4172713

Chembl Id: CHEMBL4172713

PubChem CID: 145949480

Max Phase: Preclinical

Molecular Formula: C30H24BrNO6

Molecular Weight: 494.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)COc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1.[Br-]

Standard InChI:  InChI=1S/C30H24NO6.BrH/c1-33-19-5-3-4-17(12-19)24(32)15-35-30-23-14-31-11-10-18-13-26-29(37-16-36-26)22-7-6-21(28(31)27(18)22)20(23)8-9-25(30)34-2;/h3-9,12-14H,10-11,15-16H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  ZOSKHNSUIMMRSW-UHFFFAOYSA-M

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: 494.52

Molecular Weight (Monoisotopic): 494.1598

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 67.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: 0.57

References

1. Fan T, Hu X, Tang S, Liu X, Wang Y, Deng H, You X, Jiang J, Li Y, Song D..  (2018)  Discovery and Development of 8-Substituted Cycloberberine Derivatives as Novel Antibacterial Agents against MRSA.,  9  (5): [PMID:29795764] [10.1021/acsmedchemlett.8b00094]

Source

Source(1):

• Scientific Literature