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

ID: ALA4873838

PubChem CID: 164621254

Max Phase: Preclinical

Molecular Formula: C29H31N5O3S

Molecular Weight: 529.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccs4)n3)c1)CC2

Standard InChI:  InChI=1S/C29H31N5O3S/c1-19-6-7-21(15-24(19)33-29-31-10-8-23(32-29)27-5-4-14-38-27)28(35)30-11-13-34-12-9-20-16-25(36-2)26(37-3)17-22(20)18-34/h4-8,10,14-17H,9,11-13,18H2,1-3H3,(H,30,35)(H,31,32,33)

Standard InChI Key:  ZBHYVGXHFABTBU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873838

   ---

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: 529.67

Molecular Weight (Monoisotopic): 529.2148

AlogP: 5.06

#Rotatable Bonds: 9

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.35

CX Basic pKa: 6.78

CX LogP: 5.03

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.68

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