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CAS 2050747-49-2 P-gp inhibitor 1 molecular structure lightbox
CAS RN: 2050747-49-2

P-gp inhibitor 1

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260113 10mg / 25mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2050747-49-2
  • Purity/Analytical Methods: >99.0%
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2050747-49-2 / N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine

Standard CAS: 2050747-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2050747-49-2
Multi CAS
No
Molecular Formula
C32H31N5O2
Molecular Weight
517.600000
Exact Mass
517.247775
SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC4=NC(=NC5=CC=CC=C54)C6=CC=NC=C6)OC
InChI
InChI=1S/C32H31N5O2/c1-38-29-19-24-14-18-37(21-25(24)20-30(29)39-2)17-13-22-7-9-26(10-8-22)34-32-27-5-3-4-6-28(27)35-31(36-32)23-11-15-33-16-12-23/h3-12,15-16,19-20H,13-14,17-18,21H2,1-2H3,(H,34,35,36)
InChIKey
TXKOCTPGTLRGNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
28
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
154.72
TPSA
72.4

LogP / Solubility

WLOGP
6.05
MLOGP
5.37
XLogP3
5.8
Consensus LogP
5.74
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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