N-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)-amino)benzamide

ID: ALA4875177

PubChem CID: 164625717

Max Phase: Preclinical

Molecular Formula: C36H36N6O3

Molecular Weight: 600.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)CC2

Standard InChI:  InChI=1S/C36H36N6O3/c1-24-6-9-27(19-32(24)41-36-38-16-12-31(40-36)28-5-4-15-37-22-28)35(43)39-30-10-7-25(8-11-30)13-17-42-18-14-26-20-33(44-2)34(45-3)21-29(26)23-42/h4-12,15-16,19-22H,13-14,17-18,23H2,1-3H3,(H,39,43)(H,38,40,41)

Standard InChI Key:  BJGZEIOOQZNXAL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875177

   ---

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: 600.72

Molecular Weight (Monoisotopic): 600.2849

AlogP: 6.46

#Rotatable Bonds: 10

Polar Surface Area: 101.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: 8.36

CX LogP: 6.27

CX LogD: 5.27

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.36

References

1. Qiu Q, Zou F, Li H, Shi W, Zhou D, Zhang P, Li T, Yin Z, Cai Z, Jiang Y, Huang W, Qian H..  (2021)  Structure-Based Discovery of Pyrimidine Aminobenzene Derivatives as Potent Oral Reversal Agents against P-gp- and BCRP-Mediated Multidrug Resistance.,  64  (9.0): [PMID:33938746] [10.1021/acs.jmedchem.1c00246]

Source

Source(1):

• Scientific Literature