9-(Cyclohexylmethoxy)-10-methoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

ID: ALA4873730

Chembl Id: CHEMBL4873730

PubChem CID: 164621214

Max Phase: Preclinical

Molecular Formula: C26H31NO4

Molecular Weight: 421.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OCC1CCCCC1)CN1CCc3cc4c(cc3C1C2)OCO4

Standard InChI:  InChI=1S/C26H31NO4/c1-28-23-8-7-18-11-22-20-13-25-24(30-16-31-25)12-19(20)9-10-27(22)14-21(18)26(23)29-15-17-5-3-2-4-6-17/h7-8,12-13,17,22H,2-6,9-11,14-16H2,1H3

Standard InChI Key:  VBSWHDUXMQIVTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873730

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.54

Molecular Weight (Monoisotopic): 421.2253

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: 0.69

References

1. Ge H, Zhang W, Yuan K, Xue H, Cheng H, Chen W, Xie Y, Zhang J, Xu X, Yang P..  (2021)  Design, synthesis, and biological evaluation of novel tetrahydroprotoberberine derivatives to reduce SREBPs expression for the treatment of hyperlipidemia.,  221  [PMID:33984804] [10.1016/j.ejmech.2021.113522]

Source

Source(1):

• Scientific Literature