N-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-3-((4-(2-hydroxyphenyl)pyrimidin-2-yl)amino)-4-methylbenzamide

ID: ALA4877841

PubChem CID: 164626617

Max Phase: Preclinical

Molecular Formula: C31H33N5O4

Molecular Weight: 539.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4O)n3)c1)CC2

Standard InChI:  InChI=1S/C31H33N5O4/c1-20-8-9-22(16-26(20)35-31-33-12-10-25(34-31)24-6-4-5-7-27(24)37)30(38)32-13-15-36-14-11-21-17-28(39-2)29(40-3)18-23(21)19-36/h4-10,12,16-18,37H,11,13-15,19H2,1-3H3,(H,32,38)(H,33,34,35)

Standard InChI Key:  FFPDKFRRKZGDQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.3290  -18.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 37 38  1  0
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 39 34  1  0
  4 34  1  0
 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877841

   ---

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: 539.64

Molecular Weight (Monoisotopic): 539.2533

AlogP: 4.71

#Rotatable Bonds: 9

Polar Surface Area: 108.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.45

CX Basic pKa: 6.77

CX LogP: 4.80

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.12

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