9,10-dimethoxy-N,N-dipentyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-amine

ID: ALA5182463

PubChem CID: 168279775

Max Phase: Preclinical

Molecular Formula: C30H42N2O4

Molecular Weight: 494.68

Names and Identifiers

Canonical SMILES:  CCCCCN(CCCCC)c1cc(OC)c(OC)c2c1CC1c3cc4c(cc3CCN1C2)OCO4

Standard InChI:  InChI=1S/C30H42N2O4/c1-5-7-9-12-31(13-10-8-6-2)26-18-29(33-3)30(34-4)24-19-32-14-11-21-15-27-28(36-20-35-27)17-22(21)25(32)16-23(24)26/h15,17-18,25H,5-14,16,19-20H2,1-4H3

Standard InChI Key:  BRJJPMVLBBXQRV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182463

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.68

Molecular Weight (Monoisotopic): 494.3145

AlogP: 6.27

#Rotatable Bonds: 11

Polar Surface Area: 43.40

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.86

CX LogP: 6.73

CX LogD: 6.72

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: 0.37

References

1. Gaba S, Saini A, Singh G, Monga V..  (2021)  An insight into the medicinal attributes of berberine derivatives: A review.,  38  [PMID:33848698] [10.1016/j.bmc.2021.116143]

Source

Source(1):

• Scientific Literature