1-(3-(benzyloxy)-4-methoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

ID: ALA5290318

Chembl Id: CHEMBL5290318

Max Phase: Preclinical

Molecular Formula: C27H31NO4

Molecular Weight: 433.55

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(Cc1ccc(OC)c(OCc3ccccc3)c1)N(C)CC2

Standard InChI:  InChI=1S/C27H31NO4/c1-28-13-12-21-16-25(30-3)26(31-4)17-22(21)23(28)14-20-10-11-24(29-2)27(15-20)32-18-19-8-6-5-7-9-19/h5-11,15-17,23H,12-14,18H2,1-4H3

Standard InChI Key:  VGJZVOUZZFXQBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290318

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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: 433.55

Molecular Weight (Monoisotopic): 433.2253

AlogP: 5.06

#Rotatable Bonds: 8

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: 8.05

CX LogP: 5.12

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: 0.34

References

1. Zeng R, Yang XM, Li HW, Li X, Guan Y, Yu T, Yan P, Yuan W, Niu SL, Gu J, Chen YC, Ouyang Q..  (2023)  Simplified Derivatives of Tetrandrine as Potent and Specific P-gp Inhibitors to Reverse Multidrug Resistance in Cancer Chemotherapy.,  66  (6): [PMID:36892076] [10.1021/acs.jmedchem.2c02061]

Source

Source(1):

• Scientific Literature